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NCID-ZINC01583638

 MMsINC code: MMs02240467
Type: Ionized
Formula: C24H29ClN5O2+
SMILES:   Clc1cc2nccc(Nc3cc(CN(CC)C(=O)N4CC[NH+](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)/p+1

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Potential Energy
Epot(MMFF94)=85.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.982 g/mol  logS: -4.091  SlogP: 3.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807233  Sterimol/B1: 3.70312  Sterimol/B2: 4.00266  Sterimol/B3: 4.21465
  Sterimol/B4: 9.13884  Sterimol/L: 17.0516 
 
 Surface and Volume Properties
  Accessible surface: 717.211  Positive charged surface: 483.872  Negative charged surface: 227.368  Volume: 438.5
  Hydrophobic surface: 555.51  Hydrophilic surface: 161.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02240466
NCID-ZINC01583638