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NANOSIN-ZINC04661785

 MMsINC code: MMs02209157
Type: Tautomer
Formula: C23H22ClN5
SMILES:   Clc1ccc(cc1)C(N(C)C)c1nnnn1C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H22ClN5/c1-28(2)22(19-13-15-20(24)16-14-19)23-25-26-27-29(23)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-22H,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.917 g/mol  logS: -4.97073  SlogP: 4.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190569  Sterimol/B1: 3.16726  Sterimol/B2: 3.19831  Sterimol/B3: 5.73991
  Sterimol/B4: 9.37804  Sterimol/L: 14.9981 
 
 Surface and Volume Properties
  Accessible surface: 643.824  Positive charged surface: 345.669  Negative charged surface: 265.065  Volume: 386.75
  Hydrophobic surface: 627.199  Hydrophilic surface: 16.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02209156
NANOSIN-ZINC04661785