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CHEMDIV-ZINC04035110

 MMsINC code: MMs00923539
Type: Neutral
Formula: C24H35N3O3
SMILES:   O1CCCC1CN(C(=O)c1ncccc1)C1(CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H35N3O3/c28-22(21-13-5-8-16-25-21)27(18-20-12-9-17-30-20)24(14-6-2-7-15-24)23(29)26-19-10-3-1-4-11-19/h5,8,13,16,19-20H,1-4,6-7,9-12,14-15,17-18H2,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.562 g/mol  logS: -4.12967  SlogP: 3.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362186  Sterimol/B1: 2.53869  Sterimol/B2: 3.07061  Sterimol/B3: 8.52007
  Sterimol/B4: 9.35915  Sterimol/L: 14.2295 
 
 Surface and Volume Properties
  Accessible surface: 654.562  Positive charged surface: 499.84  Negative charged surface: 154.722  Volume: 411
  Hydrophobic surface: 621.175  Hydrophilic surface: 33.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.