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ENAMINE-ZINC05704552

 MMsINC code: MMs01636601
Type: Neutral
Formula: C21H21ClN4O3
SMILES:   Clc1ccc(cc1)COc1ccccc1C(=O)NNC(=O)Cn1nc(cc1C)C
InChI:   InChI=1/C21H21ClN4O3/c1-14-11-15(2)26(25-14)12-20(27)23-24-21(28)18-5-3-4-6-19(18)29-13-16-7-9-17(22)10-8-16/h3-11H,12-13H2,1-2H3,(H,23,27)(H,24,28)

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Potential Energy
Epot(MMFF94)=107.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.877 g/mol  logS: -5.11924  SlogP: 3.72634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596984  Sterimol/B1: 2.38944  Sterimol/B2: 6.20748  Sterimol/B3: 6.89081
  Sterimol/B4: 7.07332  Sterimol/L: 19.2168 
 
 Surface and Volume Properties
  Accessible surface: 722.424  Positive charged surface: 396.795  Negative charged surface: 325.629  Volume: 382.125
  Hydrophobic surface: 608.109  Hydrophilic surface: 114.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.