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CHEMDIV-ZINC02964926

 MMsINC code: MMs00899167
Type: Neutral
Formula: C21H30N2O3
SMILES:   O(C)c1ccccc1CNC(=O)C1N(C2CCCCCCC2)C(=O)CC1
InChI:   InChI=1/C21H30N2O3/c1-26-19-12-8-7-9-16(19)15-22-21(25)18-13-14-20(24)23(18)17-10-5-3-2-4-6-11-17/h7-9,12,17-18H,2-6,10-11,13-15H2,1H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.38208  SlogP: 3.6817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107227  Sterimol/B1: 2.44209  Sterimol/B2: 4.4143  Sterimol/B3: 5.57676
  Sterimol/B4: 6.41044  Sterimol/L: 15.8002 
 
 Surface and Volume Properties
  Accessible surface: 630.58  Positive charged surface: 462.245  Negative charged surface: 168.335  Volume: 362.125
  Hydrophobic surface: 577.198  Hydrophilic surface: 53.382
 
 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: no related molecules available.