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IFLAB-ZINC04375789

 MMsINC code: MMs02049993
Type: Tautomer
Formula: C21H26N4
SMILES:   n1c2n(ncc2c(N(C)C2CCCCC2)cc1)-c1ccc(cc1C)C
InChI:   InChI=1/C21H26N4/c1-15-9-10-19(16(2)13-15)25-21-18(14-23-25)20(11-12-22-21)24(3)17-7-5-4-6-8-17/h9-14,17H,4-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.39733  SlogP: 4.80624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699219  Sterimol/B1: 3.33818  Sterimol/B2: 4.55971  Sterimol/B3: 4.60692
  Sterimol/B4: 4.63427  Sterimol/L: 17.6563 
 
 Surface and Volume Properties
  Accessible surface: 607.399  Positive charged surface: 450.497  Negative charged surface: 154.877  Volume: 351.125
  Hydrophobic surface: 591.734  Hydrophilic surface: 15.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02049992
IFLAB-ZINC04375789