NCID-ZINC01667864

MMsINC code: MMs02303997

• Type: Ionized
• Formula: C₉H₂₀N₂O₂+2
• SMILES: O(C(=O)CC[NH+]1CC1)CC[NH+](C)C
• InChI: InChI=1/C9H18N2O2/c1-10(2)7-8-13-9(12)3-4-11-5-6-11/h3-8H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=34.6941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.271 g/mol
• logS: 0.22353
• SlogP: -3.0373
• Reactive groups: 1

Topological Properties

• Globularity: 0.0738206
• Sterimol/B1: 2.17044
• Sterimol/B2: 3.80252
• Sterimol/B3: 3.87154
• Sterimol/B4: 4.75954
• Sterimol/L: 14.1599

Surface and Volume Properties

• Accessible surface: 453.262
• Positive charged surface: 423.581
• Negative charged surface: 29.6818
• Volume: 207.375
• Hydrophobic surface: 341.69
• Hydrophilic surface: 111.572

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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