ENAMINE-ZINC02530002

MMsINC code: MMs01251629

• Type: Ionized
• Formula: C₇H₁₅N₂O+
• SMILES: O=C(N1CCC([NH3+])CC1)C
• InChI: InChI=1/C7H14N2O/c1-6(10)9-4-2-7(8)3-5-9/h7H,2-5,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=2.98841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.21 g/mol
• logS: 0.11617
• SlogP: -0.7608
• Reactive groups: 0

Topological Properties

• Globularity: 0.146681
• Sterimol/B1: 2.39566
• Sterimol/B2: 3.17073
• Sterimol/B3: 3.77114
• Sterimol/B4: 4.45119
• Sterimol/L: 10.6575

Surface and Volume Properties

• Accessible surface: 340.599
• Positive charged surface: 278.54
• Negative charged surface: 62.0588
• Volume: 152.5
• Hydrophobic surface: 230.36
• Hydrophilic surface: 110.239

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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