ASINEX-ZINC05063930

MMsINC code: MMs00441221

• Type: Ionized
• Formula: C₇H₁₅N₂O+
• SMILES: O=C(NC1CC[NH2+]CC1)C
• InChI: InChI=1/C7H14N2O/c1-6(10)9-7-2-4-8-5-3-7/h7-8H,2-5H2,1H3,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=-3.2155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.21 g/mol
• logS: -0.0654
• SlogP: -1.1517
• Reactive groups: 0

Topological Properties

• Globularity: 0.106201
• Sterimol/B1: 2.81981
• Sterimol/B2: 3.22478
• Sterimol/B3: 3.6699
• Sterimol/B4: 3.72238
• Sterimol/L: 11.099

Surface and Volume Properties

• Accessible surface: 350.614
• Positive charged surface: 288.118
• Negative charged surface: 62.4961
• Volume: 153
• Hydrophobic surface: 242.266
• Hydrophilic surface: 108.348

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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