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CHEMDIV-ZINC02974836

 MMsINC code: MMs00900274
Type: Neutral
Formula: C25H27N5O2
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3N2CCN(CC2)CCO)-c2ccccc2)cc1
InChI:   InChI=1/C25H27N5O2/c1-32-21-9-7-20(8-10-21)30-17-22(19-5-3-2-4-6-19)23-24(26-18-27-25(23)30)29-13-11-28(12-14-29)15-16-31/h2-10,17-18,31H,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.524 g/mol  logS: -6.09219  SlogP: 3.2104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500549  Sterimol/B1: 3.41028  Sterimol/B2: 3.97799  Sterimol/B3: 4.42551
  Sterimol/B4: 7.49633  Sterimol/L: 20.8714 
 
 Surface and Volume Properties
  Accessible surface: 702.61  Positive charged surface: 527.949  Negative charged surface: 170.943  Volume: 423
  Hydrophobic surface: 576.523  Hydrophilic surface: 126.087
 
 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


MMs00900275
CHEMDIV-ZINC02974836