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PUBCHEM-ZINC06044091

 MMsINC code: MMs03510531
Type: Neutral
Formula: C24H27N3O
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(cc2C)C)c1CCCCN
InChI:   InChI=1/C24H27N3O/c1-15-13-16(2)23-19(14-15)17(7-4-5-11-25)24(27-23)22-18-8-6-12-26-20(18)9-10-21(22)28-3/h6,8-10,12-14,27H,4-5,7,11,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2414 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: 0.291212  Sterimol/B1: 4.08302  Sterimol/B2: 5.44557  Sterimol/B3: 6.36319
  Sterimol/B4: 8.03521  Sterimol/L: 14.208 
 
 Surface and Volume Properties
  Accessible surface: 672.518  Positive charged surface: 487.226  Negative charged surface: 179.226  Volume: 385.625
  Hydrophobic surface: 567.079  Hydrophilic surface: 105.439
 
 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


MMs03510532
PUBCHEM-ZINC06044091