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PUBCHEM-ZINC06869532

 MMsINC code: MMs03883604
Type: Neutral
Formula: C25H29N5
SMILES:   n1cnc2n(cc(c2c1NCCN(CC)CC)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H29N5/c1-4-29(5-2)16-15-26-24-23-22(20-9-7-6-8-10-20)17-30(25(23)28-18-27-24)21-13-11-19(3)12-14-21/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.542 g/mol  logS: -7.0929  SlogP: 5.14962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454959  Sterimol/B1: 2.18955  Sterimol/B2: 5.27389  Sterimol/B3: 5.91467
  Sterimol/B4: 6.35839  Sterimol/L: 19.6619 
 
 Surface and Volume Properties
  Accessible surface: 724.768  Positive charged surface: 491.764  Negative charged surface: 227.798  Volume: 418
  Hydrophobic surface: 611.596  Hydrophilic surface: 113.172
 
 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: 1
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Ions/Tautomers related molecules


MMs03883605
PUBCHEM-ZINC06869532