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CHEMBRIDGE-ZINC02341602

 MMsINC code: MMs00707694
Type: Neutral
Formula: C25H26N4O2
SMILES:   o1c2ncnc(NCCCN3CCOCC3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H26N4O2/c1-3-8-19(9-4-1)21-22-24(26-12-7-13-29-14-16-30-17-15-29)27-18-28-25(22)31-23(21)20-10-5-2-6-11-20/h1-6,8-11,18H,7,12-17H2,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -7.81799  SlogP: 4.691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444578  Sterimol/B1: 2.47003  Sterimol/B2: 3.42812  Sterimol/B3: 3.70352
  Sterimol/B4: 10.2619  Sterimol/L: 19.4048 
 
 Surface and Volume Properties
  Accessible surface: 705.718  Positive charged surface: 526.179  Negative charged surface: 174.822  Volume: 410.25
  Hydrophobic surface: 591.318  Hydrophilic surface: 114.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00707695
CHEMBRIDGE-ZINC02341602