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CHEMDIV-ZINC06782829

 MMsINC code: MMs01022665
Type: Neutral
Formula: C25H30N2O2
SMILES:   O1CCCC1CNC(=O)CCCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C25H30N2O2/c1-19-11-13-20(14-12-19)17-27-18-21(23-8-2-3-9-24(23)27)6-4-10-25(28)26-16-22-7-5-15-29-22/h2-3,8-9,11-14,18,22H,4-7,10,15-17H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -4.79692  SlogP: 4.88229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331744  Sterimol/B1: 2.24786  Sterimol/B2: 2.88316  Sterimol/B3: 5.24397
  Sterimol/B4: 8.44675  Sterimol/L: 22.778 
 
 Surface and Volume Properties
  Accessible surface: 740.985  Positive charged surface: 509.107  Negative charged surface: 227.06  Volume: 409
  Hydrophobic surface: 666.128  Hydrophilic surface: 74.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.