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CHEMDIV-ZINC03036170

 MMsINC code: MMs00906211
Type: Neutral
Formula: C25H34N2O2
SMILES:   O=C1N(CC(=O)N(CCC=2CCCCC=2)C1c1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C25H34N2O2/c1-19-12-14-21(15-13-19)24-25(29)27(22-10-6-3-7-11-22)18-23(28)26(24)17-16-20-8-4-2-5-9-20/h8,12-15,22,24H,2-7,9-11,16-18H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -5.55285  SlogP: 5.02562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10435  Sterimol/B1: 1.969  Sterimol/B2: 4.16372  Sterimol/B3: 4.19372
  Sterimol/B4: 11.3141  Sterimol/L: 17.8443 
 
 Surface and Volume Properties
  Accessible surface: 700.03  Positive charged surface: 503.573  Negative charged surface: 196.457  Volume: 411.875
  Hydrophobic surface: 642.841  Hydrophilic surface: 57.189
 
 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.