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COMGENEX-ZINC04755508

 MMsINC code: MMs01158173
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)NCCCC)c1ccc(cc1)CC
InChI:   InChI=1/C20H26N4O2/c1-3-5-11-21-20(26)24-12-10-17-16(13-24)19(25)23-18(22-17)15-8-6-14(4-2)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,21,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=9.0273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -4.71479  SlogP: 2.59487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464628  Sterimol/B1: 2.27175  Sterimol/B2: 3.37024  Sterimol/B3: 4.77461
  Sterimol/B4: 7.89  Sterimol/L: 20.9402 
 
 Surface and Volume Properties
  Accessible surface: 667.198  Positive charged surface: 467.81  Negative charged surface: 199.388  Volume: 354.5
  Hydrophobic surface: 502.946  Hydrophilic surface: 164.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.