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CHEMDIV-ZINC02974827

 MMsINC code: MMs00900271
Type: Neutral
Formula: C25H26N4
SMILES:   n1cnc2n(cc(c2c1N(C)C1CCCCC1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H26N4/c1-28(20-13-7-3-8-14-20)24-23-22(19-11-5-2-6-12-19)17-29(25(23)27-18-26-24)21-15-9-4-10-16-21/h2,4-6,9-12,15-18,20H,3,7-8,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -7.66876  SlogP: 5.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16302  Sterimol/B1: 2.10904  Sterimol/B2: 4.80439  Sterimol/B3: 6.68996
  Sterimol/B4: 7.09149  Sterimol/L: 16.8137 
 
 Surface and Volume Properties
  Accessible surface: 642.513  Positive charged surface: 439.481  Negative charged surface: 201.372  Volume: 392
  Hydrophobic surface: 588.416  Hydrophilic surface: 54.097
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.