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CHEMDIV-ZINC06894510

 MMsINC code: MMs01056136
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C1Nc2c(cccc2)C12N1C(CC2C(=O)N2CCN(CC2)C)CCC1
InChI:   InChI=1/C20H26N4O2/c1-22-9-11-23(12-10-22)18(25)16-13-14-5-4-8-24(14)20(16)15-6-2-3-7-17(15)21-19(20)26/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,21,26)/t14-,16+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -2.38004  SlogP: 1.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171947  Sterimol/B1: 3.56725  Sterimol/B2: 4.65555  Sterimol/B3: 4.97786
  Sterimol/B4: 5.30868  Sterimol/L: 14.7262 
 
 Surface and Volume Properties
  Accessible surface: 536.314  Positive charged surface: 422.43  Negative charged surface: 113.884  Volume: 342.125
  Hydrophobic surface: 461.817  Hydrophilic surface: 74.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056137
CHEMDIV-ZINC06894510