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CHEMDIV-ZINC03036435

 MMsINC code: MMs00906234
Type: Neutral
Formula: C25H36N2O2
SMILES:   O=C1N(CC(=O)N(C1c1ccccc1C)C1CCCCCCC1)C1CCCCC1
InChI:   InChI=1/C25H36N2O2/c1-19-12-10-11-17-22(19)24-25(29)26(20-13-8-5-9-14-20)18-23(28)27(24)21-15-6-3-2-4-7-16-21/h10-12,17,20-21,24H,2-9,13-16,18H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.575 g/mol  logS: -6.08708  SlogP: 5.24802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152442  Sterimol/B1: 1.969  Sterimol/B2: 3.94123  Sterimol/B3: 6.80732
  Sterimol/B4: 7.67304  Sterimol/L: 16.3793 
 
 Surface and Volume Properties
  Accessible surface: 651.906  Positive charged surface: 456.512  Negative charged surface: 195.394  Volume: 406.375
  Hydrophobic surface: 606.68  Hydrophilic surface: 45.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.