PUBCHEM-ZINC03075375

MMsINC code: MMs02990002

• Type: Ionized
• Formula: C₄H₁₁N₂O+
• SMILES: O=C(N)C[NH2+]CC
• InChI: InChI=1/C4H10N2O/c1-2-6-3-4(5)7/h6H,2-3H2,1H3,(H2,5,7)/p+1

Potential Energy
Epot(MMFF94)=9.25311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.145 g/mol
• logS: 0.06114
• SlogP: -1.945
• Reactive groups: 0

Topological Properties

• Globularity: 0.062873
• Sterimol/B1: 2.38499
• Sterimol/B2: 2.39012
• Sterimol/B3: 2.98634
• Sterimol/B4: 3.20866
• Sterimol/L: 10.6549

Surface and Volume Properties

• Accessible surface: 298.616
• Positive charged surface: 236.112
• Negative charged surface: 62.5039
• Volume: 112
• Hydrophobic surface: 125.926
• Hydrophilic surface: 172.69

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