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NCID-ZINC05519371

 MMsINC code: MMs02470058
Type: Neutral
Formula: C25H30ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC3C4N(CCC3)CCCC4)c2cc1
InChI:   InChI=1/C25H30ClN3O/c1-30-19-8-10-22-21(16-19)25(20-9-7-18(26)15-23(20)28-22)27-12-11-17-5-4-14-29-13-3-2-6-24(17)29/h7-10,15-17,24H,2-6,11-14H2,1H3,(H,27,28)/t17-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.988 g/mol  logS: -5.88375  SlogP: 6.1165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848098  Sterimol/B1: 2.44294  Sterimol/B2: 3.10437  Sterimol/B3: 5.2063
  Sterimol/B4: 13.0986  Sterimol/L: 16.8084 
 
 Surface and Volume Properties
  Accessible surface: 703.312  Positive charged surface: 479.089  Negative charged surface: 215.855  Volume: 416.375
  Hydrophobic surface: 649.085  Hydrophilic surface: 54.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02470059
NCID-ZINC05519371