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PUBCHEM-ZINC01447577

 MMsINC code: MMs02806575
Type: Neutral
Formula: C25H27N5O
SMILES:   O1CCN(CC1)CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H27N5O/c1-19-7-9-21(10-8-19)30-17-22(20-5-3-2-4-6-20)23-24(27-18-28-25(23)30)26-11-12-29-13-15-31-16-14-29/h2-10,17-18H,11-16H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.72996  SlogP: 4.14002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033898  Sterimol/B1: 3.06304  Sterimol/B2: 3.52401  Sterimol/B3: 4.15107
  Sterimol/B4: 8.10394  Sterimol/L: 20.638 
 
 Surface and Volume Properties
  Accessible surface: 724.555  Positive charged surface: 514.918  Negative charged surface: 204.462  Volume: 414
  Hydrophobic surface: 638.88  Hydrophilic surface: 85.675
 
 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: 1
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Ions/Tautomers related molecules


MMs02806576
PUBCHEM-ZINC01447577