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NCID-ZINC02026134

 MMsINC code: MMs02378172
Type: Neutral
Formula: C24H26N6O
SMILES:   OCCn1c2ncnc(N3CCN(CC3)C(c3ccccc3)c3ccccc3)c2nc1
InChI:   InChI=1/C24H26N6O/c31-16-15-30-18-27-21-23(25-17-26-24(21)30)29-13-11-28(12-14-29)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,22,31H,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.513 g/mol  logS: -4.98461  SlogP: 3.0921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602709  Sterimol/B1: 2.41776  Sterimol/B2: 3.30852  Sterimol/B3: 4.68365
  Sterimol/B4: 9.08854  Sterimol/L: 19.096 
 
 Surface and Volume Properties
  Accessible surface: 702.842  Positive charged surface: 514.073  Negative charged surface: 188.768  Volume: 405.625
  Hydrophobic surface: 568.815  Hydrophilic surface: 134.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02378173
NCID-ZINC02026134