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NCID-ZINC01583638

 MMsINC code: MMs02240466
Type: Neutral
Formula: C24H28ClN5O2
SMILES:   Clc1cc2nccc(Nc3cc(CN(CC)C(=O)N4CCN(CC4)C)c(O)cc3)c2cc1
InChI:   InChI=1/C24H28ClN5O2/c1-3-29(24(32)30-12-10-28(2)11-13-30)16-17-14-19(5-7-23(17)31)27-21-8-9-26-22-15-18(25)4-6-20(21)22/h4-9,14-15,31H,3,10-13,16H2,1-2H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=293.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.974 g/mol  logS: -4.11539  SlogP: 4.7931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965003  Sterimol/B1: 3.82371  Sterimol/B2: 4.77914  Sterimol/B3: 5.3141
  Sterimol/B4: 7.14712  Sterimol/L: 17.1402 
 
 Surface and Volume Properties
  Accessible surface: 693.717  Positive charged surface: 458.709  Negative charged surface: 229.918  Volume: 419.5
  Hydrophobic surface: 578.29  Hydrophilic surface: 115.427
 
 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: 0
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Ions/Tautomers related molecules


MMs02240467
NCID-ZINC01583638