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COMGENEX-ZINC04915328

 MMsINC code: MMs01167985
Type: Neutral
Formula: C21H26N4O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCN(C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H26N4O/c1-15-9-11-17(12-10-15)25-20(16(2)22-13-14-24(3)4)23-19-8-6-5-7-18(19)21(25)26/h5-12,16,22H,13-14H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -4.37528  SlogP: 3.22512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115526  Sterimol/B1: 2.04722  Sterimol/B2: 3.39193  Sterimol/B3: 4.62582
  Sterimol/B4: 12.6893  Sterimol/L: 15.735 
 
 Surface and Volume Properties
  Accessible surface: 651.396  Positive charged surface: 463.076  Negative charged surface: 188.32  Volume: 363.25
  Hydrophobic surface: 580.944  Hydrophilic surface: 70.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01167986
COMGENEX-ZINC04915328