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ENAMINE-ZINC06548560

 MMsINC code: MMs01670410
Type: Neutral
Formula: C20H20Cl2N4O
SMILES:   Clc1cc(NC(=O)C(NCCCn2ccnc2)c2ccccc2)cc(Cl)c1
InChI:   InChI=1/C20H20Cl2N4O/c21-16-11-17(22)13-18(12-16)25-20(27)19(15-5-2-1-3-6-15)24-7-4-9-26-10-8-23-14-26/h1-3,5-6,8,10-14,19,24H,4,7,9H2,(H,25,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=85.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.313 g/mol  logS: -5.08473  SlogP: 4.9115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850593  Sterimol/B1: 2.51756  Sterimol/B2: 4.29743  Sterimol/B3: 4.63718
  Sterimol/B4: 9.50514  Sterimol/L: 18.768 
 
 Surface and Volume Properties
  Accessible surface: 694.04  Positive charged surface: 377.093  Negative charged surface: 316.948  Volume: 369.875
  Hydrophobic surface: 619.002  Hydrophilic surface: 75.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.