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CHEMDIV-ZINC02738813

 MMsINC code: MMs00887250
Type: Neutral
Formula: C25H29N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O2/c1-18-8-9-20(16-19(18)2)24-17-22(21-6-3-4-7-23(21)27-24)25(29)26-10-5-11-28-12-14-30-15-13-28/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.85371  SlogP: 3.97074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164816  Sterimol/B1: 2.13158  Sterimol/B2: 2.91415  Sterimol/B3: 3.42944
  Sterimol/B4: 12.9197  Sterimol/L: 19.1495 
 
 Surface and Volume Properties
  Accessible surface: 723.347  Positive charged surface: 497.021  Negative charged surface: 216.283  Volume: 409.75
  Hydrophobic surface: 657.1  Hydrophilic surface: 66.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00887251
CHEMDIV-ZINC02738813