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CHEMDIV-ZINC02974720

 MMsINC code: MMs00900234
Type: Neutral
Formula: C25H27N5O
SMILES:   O1CCN(CC1)CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C25H27N5O/c1-19-6-5-9-21(16-19)30-17-22(20-7-3-2-4-8-20)23-24(27-18-28-25(23)30)26-10-11-29-12-14-31-15-13-29/h2-9,16-18H,10-15H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.274 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: 0.0425382  Sterimol/B1: 2.44101  Sterimol/B2: 5.03668  Sterimol/B3: 5.81953
  Sterimol/B4: 6.58647  Sterimol/L: 20.1439 
 
 Surface and Volume Properties
  Accessible surface: 721.51  Positive charged surface: 515.923  Negative charged surface: 201.031  Volume: 412.875
  Hydrophobic surface: 639.116  Hydrophilic surface: 82.394
 
 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


MMs00900235
CHEMDIV-ZINC02974720