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NCID-ZINC04411118

 MMsINC code: MMs02385785
Type: Ionized
Formula: C24H31ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCC([NH+]3CCCCC3)C)c2cc1
InChI:   InChI=1/C24H30ClN3O/c1-17(28-13-4-3-5-14-28)7-6-12-26-24-20-10-8-18(25)15-23(20)27-22-11-9-19(29-2)16-21(22)24/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,26,27)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.985 g/mol  logS: -5.75963  SlogP: 4.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685211  Sterimol/B1: 2.25468  Sterimol/B2: 4.35548  Sterimol/B3: 5.9171
  Sterimol/B4: 9.71554  Sterimol/L: 17.2091 
 
 Surface and Volume Properties
  Accessible surface: 722.187  Positive charged surface: 496.036  Negative charged surface: 217.141  Volume: 419.625
  Hydrophobic surface: 639.839  Hydrophilic surface: 82.348
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02385784
NCID-ZINC04411118