ACROSORGANICS-ZINC00155418

MMsINC code: MMs00005166

• Type: Ionized
• Formula: C₅H₁₁N₂O+
• SMILES: O=CN1CC[NH2+]CC1
• InChI: InChI=1/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2/p+1

Potential Energy
Epot(MMFF94)=26.1866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.156 g/mol
• logS: 0.55521
• SlogP: -1.9782
• Reactive groups: 0

Topological Properties

• Globularity: 0.217652
• Sterimol/B1: 2.37616
• Sterimol/B2: 2.5741
• Sterimol/B3: 3.29532
• Sterimol/B4: 4.85332
• Sterimol/L: 8.77563

Surface and Volume Properties

• Accessible surface: 289.253
• Positive charged surface: 256.141
• Negative charged surface: 33.1121
• Volume: 120
• Hydrophobic surface: 170.133
• Hydrophilic surface: 119.12

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