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PUBCHEM-ZINC02867659

 MMsINC code: MMs02947158
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NC1CCN(CC1)C)c1c2c(nc(-c3cc(ccc3C)C)c1C)cccc2
InChI:   InChI=1/C25H29N3O/c1-16-9-10-17(2)21(15-16)24-18(3)23(20-7-5-6-8-22(20)27-24)25(29)26-19-11-13-28(4)14-12-19/h5-10,15,19H,11-14H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.07331  SlogP: 4.65106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081  Sterimol/B1: 2.20015  Sterimol/B2: 2.33051  Sterimol/B3: 6.11078
  Sterimol/B4: 10.5975  Sterimol/L: 17.8892 
 
 Surface and Volume Properties
  Accessible surface: 682.679  Positive charged surface: 462.748  Negative charged surface: 213.236  Volume: 403.875
  Hydrophobic surface: 633.414  Hydrophilic surface: 49.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02947159
PUBCHEM-ZINC02867659