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ASINEX-ZINC04969404

 MMsINC code: MMs00418430
Type: Neutral
Formula: C14H29N3O
SMILES:   O=C(N1CCCCC1C)C(NCCCN(C)C)C
InChI:   InChI=1/C14H29N3O/c1-12-8-5-6-11-17(12)14(18)13(2)15-9-7-10-16(3)4/h12-13,15H,5-11H2,1-4H3/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.406 g/mol  logS: -0.93229  SlogP: 1.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054662  Sterimol/B1: 2.10915  Sterimol/B2: 3.18605  Sterimol/B3: 4.06624
  Sterimol/B4: 6.76981  Sterimol/L: 16.8907 
 
 Surface and Volume Properties
  Accessible surface: 539.63  Positive charged surface: 462.958  Negative charged surface: 76.672  Volume: 285.125
  Hydrophobic surface: 468.331  Hydrophilic surface: 71.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00418431
ASINEX-ZINC04969404