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COMGENEX-ZINC06836645

 MMsINC code: MMs01215206
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H30N2O2/c1-4-6-13-25-23(27)15-21(18-10-7-11-19(14-18)28-3)22-16-26-24-17(5-2)9-8-12-20(22)24/h7-12,14,16,21,26H,4-6,13,15H2,1-3H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.17703  SlogP: 5.17717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949449  Sterimol/B1: 2.5267  Sterimol/B2: 4.08207  Sterimol/B3: 5.39772
  Sterimol/B4: 10.4307  Sterimol/L: 19.7896 
 
 Surface and Volume Properties
  Accessible surface: 714.444  Positive charged surface: 506.202  Negative charged surface: 203.492  Volume: 398.375
  Hydrophobic surface: 591.42  Hydrophilic surface: 123.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.