ENAMINE-ZINC02527532

MMsINC code: MMs01251603

• Type: Neutral
• Formula: C₉H₁₄N+
• SMILES: [NH2+](Cc1ccc(cc1)C)C
• InChI: InChI=1/C9H13N/c1-8-3-5-9(6-4-8)7-10-2/h3-6,10H,7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=19.4445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.218 g/mol
• logS: -1.57491
• SlogP: 0.95462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0600873
• Sterimol/B1: 2.55054
• Sterimol/B2: 3.10861
• Sterimol/B3: 3.64796
• Sterimol/B4: 3.64955
• Sterimol/L: 11.9579

Surface and Volume Properties

• Accessible surface: 367.141
• Positive charged surface: 277.768
• Negative charged surface: 89.3738
• Volume: 161.5
• Hydrophobic surface: 305.721
• Hydrophilic surface: 61.42

Pharmacophoric Properties

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