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CHEMDIV-ZINC05152206

 MMsINC code: MMs00993255
Type: Neutral
Formula: C21H28N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCN1CC(CC(C1)C)C
InChI:   InChI=1/C21H28N4O/c1-14-5-6-18-17(10-14)19-20(23-18)21(26)25(13-22-19)8-4-7-24-11-15(2)9-16(3)12-24/h5-6,10,13,15-16,23H,4,7-9,11-12H2,1-3H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.482 g/mol  logS: -4.15583  SlogP: 3.95992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515936  Sterimol/B1: 2.43328  Sterimol/B2: 4.27881  Sterimol/B3: 5.2356
  Sterimol/B4: 5.87396  Sterimol/L: 20.0084 
 
 Surface and Volume Properties
  Accessible surface: 659.065  Positive charged surface: 469.228  Negative charged surface: 184.209  Volume: 359.625
  Hydrophobic surface: 517.577  Hydrophilic surface: 141.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00993256
CHEMDIV-ZINC05152206