PUBCHEM-ZINC03182235

MMsINC code: MMs03005789

• Type: Ionized
• Formula: C₉H₂₁N₂O+
• SMILES: O=C(NCCC[NH+](C)C)C(C)C
• InChI: InChI=1/C9H20N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h8H,5-7H2,1-4H3,(H,10,12)/p+1

Potential Energy
Epot(MMFF94)=7.46998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.28 g/mol
• logS: -0.24928
• SlogP: -0.7068
• Reactive groups: 0

Topological Properties

• Globularity: 0.0433294
• Sterimol/B1: 2.1071
• Sterimol/B2: 2.62674
• Sterimol/B3: 3.14583
• Sterimol/B4: 4.81116
• Sterimol/L: 14.571

Surface and Volume Properties

• Accessible surface: 438.715
• Positive charged surface: 372.721
• Negative charged surface: 65.9941
• Volume: 203
• Hydrophobic surface: 302.472
• Hydrophilic surface: 136.243

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