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CHEMDIV-ZINC03008020

 MMsINC code: MMs00901333
Type: Neutral
Formula: C25H32N4O
SMILES:   O=C(NCCN(CC(C)C)CC(C)C)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C25H32N4O/c1-18(2)16-29(17-19(3)4)14-13-27-25(30)22-15-24(20-9-11-26-12-10-20)28-23-8-6-5-7-21(22)23/h5-12,15,18-19H,13-14,16-17H2,1-4H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -4.61598  SlogP: 4.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746489  Sterimol/B1: 2.50287  Sterimol/B2: 5.69169  Sterimol/B3: 6.77528
  Sterimol/B4: 7.50395  Sterimol/L: 17.6282 
 
 Surface and Volume Properties
  Accessible surface: 735.467  Positive charged surface: 496.936  Negative charged surface: 227.289  Volume: 422.25
  Hydrophobic surface: 589.127  Hydrophilic surface: 146.34
 
 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


MMs00901334
CHEMDIV-ZINC03008020