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PUBCHEM-ZINC06229274

 MMsINC code: MMs03624266
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C1CC(CC(=N)C1CN1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H29N3O/c25-23-15-21(20-9-5-2-6-10-20)16-24(28)22(23)18-27-13-11-26(12-14-27)17-19-7-3-1-4-8-19/h1-10,21-22,25H,11-18H2/b25-23+/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -3.53961  SlogP: 3.85327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544365  Sterimol/B1: 2.65494  Sterimol/B2: 2.92171  Sterimol/B3: 4.81186
  Sterimol/B4: 7.50803  Sterimol/L: 19.2825 
 
 Surface and Volume Properties
  Accessible surface: 673.27  Positive charged surface: 443.842  Negative charged surface: 229.428  Volume: 389.375
  Hydrophobic surface: 579.497  Hydrophilic surface: 93.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03624268
PUBCHEM-ZINC06229274


MMs03624269
PUBCHEM-ZINC06229274


MMs03624267
PUBCHEM-ZINC06229274