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ASINEX-ZINC04968727

 MMsINC code: MMs00417807
Type: Neutral
Formula: C15H29N3O
SMILES:   O=C(N1CCC(CC1)C)C(N1CCN(CC1)CC)C
InChI:   InChI=1/C15H29N3O/c1-4-16-9-11-17(12-10-16)14(3)15(19)18-7-5-13(2)6-8-18/h13-14H,4-12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.417 g/mol  logS: -1.52553  SlogP: 1.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891109  Sterimol/B1: 3.25821  Sterimol/B2: 3.73778  Sterimol/B3: 4.05444
  Sterimol/B4: 4.43251  Sterimol/L: 16.8948 
 
 Surface and Volume Properties
  Accessible surface: 530.161  Positive charged surface: 438.665  Negative charged surface: 91.4956  Volume: 289.75
  Hydrophobic surface: 444.025  Hydrophilic surface: 86.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00417808
ASINEX-ZINC04968727