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COMGENEX-ZINC06833336

 MMsINC code: MMs01212629
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCC(CC2)C)C(=O)NCC(C)C
InChI:   InChI=1/C21H30N2O3/c1-15(2)13-22-19(24)18-14-26-21(11-9-16(3)10-12-21)23(18)20(25)17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3,(H,22,24)/t16-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=279.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.66214  SlogP: 3.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818247  Sterimol/B1: 3.29029  Sterimol/B2: 4.35016  Sterimol/B3: 5.14084
  Sterimol/B4: 6.11592  Sterimol/L: 16.0117 
 
 Surface and Volume Properties
  Accessible surface: 584.863  Positive charged surface: 409.822  Negative charged surface: 175.042  Volume: 355.625
  Hydrophobic surface: 492.566  Hydrophilic surface: 92.297
 
 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.