NCID-ZINC02048595

MMsINC code: MMs02380084

• Type: Neutral
• Formula: C₇H₁₆N₂O
• SMILES: OCCN1CC(NCC1)C
• InChI: InChI=1/C7H16N2O/c1-7-6-9(4-5-10)3-2-8-7/h7-8,10H,2-6H2,1H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=44.0378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.218 g/mol
• logS: 0.47112
• SlogP: -0.7276
• Reactive groups: 0

Topological Properties

• Globularity: 0.173084
• Sterimol/B1: 2.4427
• Sterimol/B2: 3.04437
• Sterimol/B3: 3.34537
• Sterimol/B4: 5.9733
• Sterimol/L: 10.1243

Surface and Volume Properties

• Accessible surface: 350.273
• Positive charged surface: 305.415
• Negative charged surface: 44.8576
• Volume: 155.875
• Hydrophobic surface: 253.938
• Hydrophilic surface: 96.335

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1