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ASINEX-ZINC04388711

 MMsINC code: MMs00332325
Type: Neutral
Formula: C14H23N5O
SMILES:   O=C(N(CC)CC)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C14H23N5O/c1-3-18(4-2)13(20)12-17-8-10-19(11-9-17)14-15-6-5-7-16-14/h5-7H,3-4,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.372 g/mol  logS: -1.58462  SlogP: 0.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785053  Sterimol/B1: 2.35989  Sterimol/B2: 2.37434  Sterimol/B3: 4.7265
  Sterimol/B4: 6.24364  Sterimol/L: 16.1552 
 
 Surface and Volume Properties
  Accessible surface: 534.365  Positive charged surface: 440.301  Negative charged surface: 94.0644  Volume: 282.625
  Hydrophobic surface: 437.286  Hydrophilic surface: 97.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00332326
ASINEX-ZINC04388711