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NIH-ZINC04004302

 MMsINC code: MMs02526728
Type: Neutral
Formula: C24H21N5O
SMILES:   o1c2ncnc(NCCCn3ccnc3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H21N5O/c1-3-8-18(9-4-1)20-21-23(26-12-7-14-29-15-13-25-17-29)27-16-28-24(21)30-22(20)19-10-5-2-6-11-19/h1-6,8-11,13,15-17H,7,12,14H2,(H,26,27,28)

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Potential Energy
Epot(MMFF94)=67.0069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.466 g/mol  logS: -7.92119  SlogP: 5.5219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577968  Sterimol/B1: 2.48956  Sterimol/B2: 3.61228  Sterimol/B3: 3.64444
  Sterimol/B4: 10.2765  Sterimol/L: 17.8942 
 
 Surface and Volume Properties
  Accessible surface: 679.499  Positive charged surface: 476.408  Negative charged surface: 198.374  Volume: 386.25
  Hydrophobic surface: 543.507  Hydrophilic surface: 135.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.