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COMGENEX-ZINC04462611

 MMsINC code: MMs01141188
Type: Neutral
Formula: C24H36N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CCCC)CN(C(C)C)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C24H36N4O2/c1-7-8-14-27(16-22-10-9-13-26(22)6)23(29)17-28(18(2)3)24(30)25-21-12-11-19(4)20(5)15-21/h9-13,15,18H,7-8,14,16-17H2,1-6H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -4.29329  SlogP: 5.33874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121502  Sterimol/B1: 2.15212  Sterimol/B2: 4.05058  Sterimol/B3: 5.24067
  Sterimol/B4: 10.7783  Sterimol/L: 18.6238 
 
 Surface and Volume Properties
  Accessible surface: 752.799  Positive charged surface: 509.691  Negative charged surface: 243.108  Volume: 435.75
  Hydrophobic surface: 622.305  Hydrophilic surface: 130.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.