NCID-ZINC05648931

MMsINC code: MMs02483210

• Type: Tautomer
• Formula: C₉H₁₈N₂
• SMILES: N(=C(/NC1CCCCC1)\C)/C
• InChI: InChI=1/C9H18N2/c1-8(10-2)11-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,10,11)

Potential Energy
Epot(MMFF94)=11.4585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.257 g/mol
• logS: -1.33638
• SlogP: 1.9569
• Reactive groups: 0

Topological Properties

• Globularity: 0.120006
• Sterimol/B1: 2.56067
• Sterimol/B2: 2.82575
• Sterimol/B3: 3.79005
• Sterimol/B4: 4.98624
• Sterimol/L: 11.2206

Surface and Volume Properties

• Accessible surface: 383.344
• Positive charged surface: 321.836
• Negative charged surface: 61.5073
• Volume: 179.25
• Hydrophobic surface: 358.853
• Hydrophilic surface: 24.491

Pharmacophoric Properties

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