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PUBCHEM-ZINC03741148

 MMsINC code: MMs03066748
Type: Neutral
Formula: C25H29N3O
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(ccc(C)c2C)c1CCCCN
InChI:   InChI=1/C25H29N3O/c1-4-29-22-13-12-21(19-9-7-15-27-25(19)22)24-18(8-5-6-14-26)20-11-10-16(2)17(3)23(20)28-24/h7,9-13,15,28H,4-6,8,14,26H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.80041  SlogP: 5.68001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169475  Sterimol/B1: 2.46709  Sterimol/B2: 3.28454  Sterimol/B3: 7.28003
  Sterimol/B4: 9.94296  Sterimol/L: 17.8095 
 
 Surface and Volume Properties
  Accessible surface: 713.918  Positive charged surface: 510.128  Negative charged surface: 196.912  Volume: 404.75
  Hydrophobic surface: 586.681  Hydrophilic surface: 127.237
 
 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


MMs03066749
PUBCHEM-ZINC03741148