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ENAMINE-ZINC03420630

 MMsINC code: MMs01431729
Type: Neutral
Formula: C14H21N5O2
SMILES:   O=C(NC(=O)NC)C(N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C14H21N5O2/c1-11(13(20)17-14(21)15-2)18-7-9-19(10-8-18)12-5-3-4-6-16-12/h3-6,11H,7-10H2,1-2H3,(H2,15,17,20,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.355 g/mol  logS: -1.14045  SlogP: 0.0477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493969  Sterimol/B1: 2.1798  Sterimol/B2: 2.36777  Sterimol/B3: 4.70054
  Sterimol/B4: 5.69269  Sterimol/L: 18.3446 
 
 Surface and Volume Properties
  Accessible surface: 541.68  Positive charged surface: 423.597  Negative charged surface: 118.083  Volume: 280.75
  Hydrophobic surface: 403.852  Hydrophilic surface: 137.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01431730
ENAMINE-ZINC03420630