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PUBCHEM-ZINC03741145

 MMsINC code: MMs03066746
Type: Neutral
Formula: C24H27N3O
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(ccc(C)c2C)c1CCCCN
InChI:   InChI=1/C24H27N3O/c1-15-9-10-19-17(7-4-5-13-25)23(27-22(19)16(15)2)20-11-12-21(28-3)24-18(20)8-6-14-26-24/h6,8-12,14,27H,4-5,7,13,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -5.4732  SlogP: 5.28991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200372  Sterimol/B1: 3.73305  Sterimol/B2: 4.11741  Sterimol/B3: 6.11086
  Sterimol/B4: 8.55246  Sterimol/L: 16.507 
 
 Surface and Volume Properties
  Accessible surface: 676.669  Positive charged surface: 495.756  Negative charged surface: 174.674  Volume: 384.625
  Hydrophobic surface: 568.065  Hydrophilic surface: 108.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066747
PUBCHEM-ZINC03741145