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OTAVA-ZINC00120527

 MMsINC code: MMs02554222
Type: Tautomer
Formula: C15H20N4
SMILES:   n1cnc2c(cc(cc2)C)c1N1CCN(CC1)CC
InChI:   InChI=1/C15H20N4/c1-3-18-6-8-19(9-7-18)15-13-10-12(2)4-5-14(13)16-11-17-15/h4-5,10-11H,3,6-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.353 g/mol  logS: -3.22095  SlogP: 2.08012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849789  Sterimol/B1: 2.73196  Sterimol/B2: 4.44511  Sterimol/B3: 4.56668
  Sterimol/B4: 6.18116  Sterimol/L: 14.8303 
 
 Surface and Volume Properties
  Accessible surface: 503.508  Positive charged surface: 386.398  Negative charged surface: 112.984  Volume: 266
  Hydrophobic surface: 410.361  Hydrophilic surface: 93.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02554221
OTAVA-ZINC00120527