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NCID-ZINC04887718

 MMsINC code: MMs02413020
Type: Neutral
Formula: C22H28ClN3O
SMILES:   Clc1cc2nc3c(cc(O)cc3)c(NC(CCCN(CC)CC)C)c2cc1
InChI:   InChI=1/C22H28ClN3O/c1-4-26(5-2)12-6-7-15(3)24-22-18-10-8-16(23)13-21(18)25-20-11-9-17(27)14-19(20)22/h8-11,13-15,27H,4-7,12H2,1-3H3,(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.939 g/mol  logS: -5.27196  SlogP: 5.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1242  Sterimol/B1: 3.2618  Sterimol/B2: 4.48621  Sterimol/B3: 6.09609
  Sterimol/B4: 8.11897  Sterimol/L: 16.978 
 
 Surface and Volume Properties
  Accessible surface: 666.965  Positive charged surface: 410.46  Negative charged surface: 250.151  Volume: 382.625
  Hydrophobic surface: 514.459  Hydrophilic surface: 152.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02413021
NCID-ZINC04887718