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CHEMDIV-ZINC03046031

 MMsINC code: MMs00907729
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NCCCN1CCCC1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O/c1-18-10-11-20(16-19(18)2)24-17-22(21-8-3-4-9-23(21)27-24)25(29)26-12-7-15-28-13-5-6-14-28/h3-4,8-11,16-17H,5-7,12-15H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.11461  SlogP: 4.73434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187141  Sterimol/B1: 2.12397  Sterimol/B2: 3.22519  Sterimol/B3: 3.4732
  Sterimol/B4: 12.8377  Sterimol/L: 19.1054 
 
 Surface and Volume Properties
  Accessible surface: 714.493  Positive charged surface: 477.104  Negative charged surface: 227.347  Volume: 403
  Hydrophobic surface: 660.281  Hydrophilic surface: 54.212
 
 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


MMs00907730
CHEMDIV-ZINC03046031