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IFLAB-ZINC04315340

 MMsINC code: MMs02039469
Type: Neutral
Formula: C15H20N4O
SMILES:   O=C(NC)CN1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H20N4O/c1-16-14(20)10-19-8-4-5-11(9-19)15-17-12-6-2-3-7-13(12)18-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,20)(H,17,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.352 g/mol  logS: -2.16883  SlogP: 1.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546565  Sterimol/B1: 2.43478  Sterimol/B2: 3.44233  Sterimol/B3: 3.56786
  Sterimol/B4: 6.00841  Sterimol/L: 17.3067 
 
 Surface and Volume Properties
  Accessible surface: 528.717  Positive charged surface: 394.334  Negative charged surface: 134.383  Volume: 272.625
  Hydrophobic surface: 440.518  Hydrophilic surface: 88.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02039470
IFLAB-ZINC04315340