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NCID-ZINC04416974

 MMsINC code: MMs02386644
Type: Neutral
Formula: C21H26ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC(O)CN(CC)CC)c2cc1
InChI:   InChI=1/C21H26ClN3O2/c1-4-25(5-2)13-15(26)12-23-21-17-8-6-14(22)10-20(17)24-19-9-7-16(27-3)11-18(19)21/h6-11,15,26H,4-5,12-13H2,1-3H3,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.911 g/mol  logS: -4.751  SlogP: 4.1646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413784  Sterimol/B1: 2.79508  Sterimol/B2: 3.43153  Sterimol/B3: 5.19115
  Sterimol/B4: 10.4647  Sterimol/L: 15.8683 
 
 Surface and Volume Properties
  Accessible surface: 658.644  Positive charged surface: 418.068  Negative charged surface: 233.124  Volume: 376.125
  Hydrophobic surface: 528.858  Hydrophilic surface: 129.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02386645
NCID-ZINC04416974