NCID-ZINC01631069

MMsINC code: MMs02276138

• Type: Ionized
• Formula: C₇H₁₅N₂O+
• SMILES: O=CN1CC([NH2+]CC1C)C
• InChI: InChI=1/C7H14N2O/c1-6-4-9(5-10)7(2)3-8-6/h5-8H,3-4H2,1-2H3/p+1/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=36.4084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.21 g/mol
• logS: -0.09921
• SlogP: -1.2012
• Reactive groups: 0

Topological Properties

• Globularity: 0.133044
• Sterimol/B1: 2.86618
• Sterimol/B2: 3.03992
• Sterimol/B3: 3.38808
• Sterimol/B4: 5.466
• Sterimol/L: 9.92288

Surface and Volume Properties

• Accessible surface: 335.237
• Positive charged surface: 266.363
• Negative charged surface: 68.8744
• Volume: 155
• Hydrophobic surface: 203.081
• Hydrophilic surface: 132.156

Pharmacophoric Properties

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