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ASINEX-ZINC04969403

 MMsINC code: MMs00418428
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9003 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: 0.0795245  Sterimol/B1: 2.11997  Sterimol/B2: 2.77458  Sterimol/B3: 5.09236
  Sterimol/B4: 6.73374  Sterimol/L: 16.1609 
 
 Surface and Volume Properties
  Accessible surface: 543.772  Positive charged surface: 463.637  Negative charged surface: 80.1356  Volume: 285.5
  Hydrophobic surface: 474.037  Hydrophilic surface: 69.735
 
 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


MMs00418429
ASINEX-ZINC04969403