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NCID-ZINC05121139

 MMsINC code: MMs02443353
Type: Neutral
Formula: C29H35Cl2N4+
SMILES:   Clc1ccc(cc1)\C=C/c1nc(nc(NC(CCC[NH+](CC)CC)C)c1)\C=C/c1ccc(C
l)cc1
InChI:   InChI=1/C29H34Cl2N4/c1-4-35(5-2)20-6-7-22(3)32-29-21-27(18-12-23-8-14-25(30)15-9-23)33-28(34-29)19-13-24-10-16-26(31)17-11-24/h8-19,21-22H,4-7,20H2,1-3H3,(H,32,33,34)/p+1/b18-12-,19-13-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.533 g/mol  logS: -7.60201  SlogP: 6.6295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149489  Sterimol/B1: 4.01735  Sterimol/B2: 4.24329  Sterimol/B3: 6.41577
  Sterimol/B4: 7.06219  Sterimol/L: 20.1969 
 
 Surface and Volume Properties
  Accessible surface: 814.054  Positive charged surface: 506.601  Negative charged surface: 307.453  Volume: 519
  Hydrophobic surface: 719.815  Hydrophilic surface: 94.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02443354
NCID-ZINC05121139