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PUBCHEM-ZINC06229274

 MMsINC code: MMs03624269
Type: Ionized
Formula: C24H30N3O+
SMILES:   O=C1CC(CC(=N)C1CN1CC[NH+](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/p+1/b25-23-/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.524 g/mol  logS: -3.51522  SlogP: 2.43617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547393  Sterimol/B1: 2.85297  Sterimol/B2: 3.50362  Sterimol/B3: 4.99005
  Sterimol/B4: 6.46895  Sterimol/L: 20.4116 
 
 Surface and Volume Properties
  Accessible surface: 681.163  Positive charged surface: 454.503  Negative charged surface: 226.659  Volume: 396.5
  Hydrophobic surface: 576.695  Hydrophilic surface: 104.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03624266
PUBCHEM-ZINC06229274