ENAMINE-ZINC02539667

MMsINC code: MMs01251723

• Type: Tautomer
• Formula: C₉H₁₃N
• SMILES: N(C(C)c1ccccc1)C
• InChI: InChI=1/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=24.4603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.21 g/mol
• logS: -1.45259
• SlogP: 2.0625
• Reactive groups: 0

Topological Properties

• Globularity: 0.180269
• Sterimol/B1: 2.17022
• Sterimol/B2: 2.75044
• Sterimol/B3: 4.50022
• Sterimol/B4: 4.67343
• Sterimol/L: 10.8738

Surface and Volume Properties

• Accessible surface: 349.225
• Positive charged surface: 241.714
• Negative charged surface: 107.511
• Volume: 157
• Hydrophobic surface: 310.212
• Hydrophilic surface: 39.013

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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