ENAMINE-ZINC02539667

MMsINC code: MMs01251722

• Type: Neutral
• Formula: C₉H₁₄N+
• SMILES: [NH2+](C(C)c1ccccc1)C
• InChI: InChI=1/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=21.9872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.218 g/mol
• logS: -1.4282
• SlogP: 1.0363
• Reactive groups: 0

Topological Properties

• Globularity: 0.166409
• Sterimol/B1: 2.3733
• Sterimol/B2: 2.3845
• Sterimol/B3: 4.39245
• Sterimol/B4: 4.70064
• Sterimol/L: 11.0301

Surface and Volume Properties

• Accessible surface: 355.139
• Positive charged surface: 255.713
• Negative charged surface: 99.4265
• Volume: 162.375
• Hydrophobic surface: 287.726
• Hydrophilic surface: 67.413

Pharmacophoric Properties

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