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IBS-ZINC02273665

 MMsINC code: MMs01821071
Type: Neutral
Formula: C25H31N3O2
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(=O)CN2CCN(CC2)c2cccc(C)c2C)cc1
InChI:   InChI=1/C25H31N3O2/c1-17-7-6-8-22(18(17)2)28-13-11-27(12-14-28)16-24(29)25-19(3)26(4)23-10-9-20(30-5)15-21(23)25/h6-10,15H,11-14,16H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.64034  SlogP: 4.47626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351446  Sterimol/B1: 3.33862  Sterimol/B2: 3.74191  Sterimol/B3: 5.04958
  Sterimol/B4: 6.69442  Sterimol/L: 20.051 
 
 Surface and Volume Properties
  Accessible surface: 714.394  Positive charged surface: 503.509  Negative charged surface: 205.753  Volume: 418.5
  Hydrophobic surface: 663.556  Hydrophilic surface: 50.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01821072
IBS-ZINC02273665