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IBS-ZINC00631586

 MMsINC code: MMs01755943
Type: Neutral
Formula: C25H27ClN6O2
SMILES:   Clc1cc(N2CCN(CC2)c2nc3N(C)C(=O)NC(=O)c3n2CCCc2ccccc2)ccc1
InChI:   InChI=1/C25H27ClN6O2/c1-29-22-21(23(33)28-25(29)34)32(12-6-9-18-7-3-2-4-8-18)24(27-22)31-15-13-30(14-16-31)20-11-5-10-19(26)17-20/h2-5,7-8,10-11,17H,6,9,12-16H2,1H3,(H,28,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.984 g/mol  logS: -5.95949  SlogP: 4.06187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113456  Sterimol/B1: 2.42437  Sterimol/B2: 2.54834  Sterimol/B3: 6.05844
  Sterimol/B4: 13.1567  Sterimol/L: 16.761 
 
 Surface and Volume Properties
  Accessible surface: 764.045  Positive charged surface: 481.558  Negative charged surface: 282.487  Volume: 445.25
  Hydrophobic surface: 615.511  Hydrophilic surface: 148.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.