NCID-ZINC04897002

MMsINC code: MMs02414021

• Type: Neutral
• Formula: C₇H₁₄N₂O
• SMILES: O=CN1CC(NCC1C)C
• InChI: InChI=1/C7H14N2O/c1-6-4-9(5-10)7(2)3-8-6/h5-8H,3-4H2,1-2H3/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=35.0572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.202 g/mol
• logS: -0.1236
• SlogP: -0.175
• Reactive groups: 0

Topological Properties

• Globularity: 0.120778
• Sterimol/B1: 2.90012
• Sterimol/B2: 3.05202
• Sterimol/B3: 3.48614
• Sterimol/B4: 5.2
• Sterimol/L: 9.79543

Surface and Volume Properties

• Accessible surface: 332.97
• Positive charged surface: 255.617
• Negative charged surface: 77.3529
• Volume: 151.375
• Hydrophobic surface: 210.373
• Hydrophilic surface: 122.597

Pharmacophoric Properties

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