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NCID-ZINC04748380

 MMsINC code: MMs02400337
Type: Tautomer
Formula: C23H30ClN3
SMILES:   Clc1cc2nc3c(cccc3)c(NCCC(N(C(C)C)C(C)C)C)c2cc1
InChI:   InChI=1/C23H30ClN3/c1-15(2)27(16(3)4)17(5)12-13-25-23-19-8-6-7-9-21(19)26-22-14-18(24)10-11-20(22)23/h6-11,14-17H,12-13H2,1-5H3,(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.967 g/mol  logS: -6.08656  SlogP: 6.3507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133479  Sterimol/B1: 3.61339  Sterimol/B2: 4.4897  Sterimol/B3: 5.04044
  Sterimol/B4: 8.15552  Sterimol/L: 15.4931 
 
 Surface and Volume Properties
  Accessible surface: 637.565  Positive charged surface: 353.936  Negative charged surface: 275.298  Volume: 392
  Hydrophobic surface: 514.347  Hydrophilic surface: 123.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02400336
NCID-ZINC04748380