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NCID-ZINC04367006

 MMsINC code: MMs02384404
Type: Ionized
Formula: C30H27Cl3N3O+
SMILES:   Clc1cc2nc3c(cc(cc3)-c3ccccc3)c(Nc3cc(C[NH+](CCCl)CCCl)c(O)cc
3)c2cc1
InChI:   InChI=1/C30H26Cl3N3O/c31-12-14-36(15-13-32)19-22-16-24(8-11-29(22)37)34-30-25-9-7-23(33)18-28(25)35-27-10-6-21(17-26(27)30)20-4-2-1-3-5-20/h1-11,16-18,37H,12-15,19H2,(H,34,35)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.925 g/mol  logS: -9.61676  SlogP: 7.2865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113754  Sterimol/B1: 2.56613  Sterimol/B2: 4.50307  Sterimol/B3: 5.8712
  Sterimol/B4: 15.2429  Sterimol/L: 17.6215 
 
 Surface and Volume Properties
  Accessible surface: 852.416  Positive charged surface: 422.797  Negative charged surface: 419.447  Volume: 513.5
  Hydrophobic surface: 625.722  Hydrophilic surface: 226.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02384403
NCID-ZINC04367006