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ENAMINE-ZINC05072784

 MMsINC code: MMs01583877
Type: Neutral
Formula: C17H21N5O
SMILES:   O=C1N=C(NC(=C1)C)NN=C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C17H21N5O/c1-13-11-16(23)19-17(18-13)21-20-15-7-9-22(10-8-15)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H2,18,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.389 g/mol  logS: -2.93049  SlogP: 1.884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365504  Sterimol/B1: 2.6984  Sterimol/B2: 3.33252  Sterimol/B3: 3.40854
  Sterimol/B4: 7.08809  Sterimol/L: 17.4864 
 
 Surface and Volume Properties
  Accessible surface: 583.112  Positive charged surface: 378.469  Negative charged surface: 204.644  Volume: 308.125
  Hydrophobic surface: 454.473  Hydrophilic surface: 128.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01583878
ENAMINE-ZINC05072784