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CHEMDIV-ZINC04711958

 MMsINC code: MMs00943363
Type: Neutral
Formula: C25H37N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CCC(CC1)Cc1ccccc1)C1CCCC1
InChI:   InChI=1/C25H37N3O2/c29-24-12-11-23(28(24)22-9-4-5-10-22)25(30)26-15-6-16-27-17-13-21(14-18-27)19-20-7-2-1-3-8-20/h1-3,7-8,21-23H,4-6,9-19H2,(H,26,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.59 g/mol  logS: -3.88933  SlogP: 3.38097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593725  Sterimol/B1: 2.85502  Sterimol/B2: 3.10361  Sterimol/B3: 6.50167
  Sterimol/B4: 7.35903  Sterimol/L: 21.4538 
 
 Surface and Volume Properties
  Accessible surface: 755.638  Positive charged surface: 572.135  Negative charged surface: 183.503  Volume: 429.75
  Hydrophobic surface: 704.956  Hydrophilic surface: 50.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00943364
CHEMDIV-ZINC04711958