ACROSORGANICS-ZINC01683527

MMsINC code: MMs00010840

• Type: Neutral
• Formula: C₉H₁₄N+
• SMILES: [NH2+](Cc1ccccc1)CC
• InChI: InChI=1/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=15.2168 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: 0.0979967
• Sterimol/B1: 2.10441
• Sterimol/B2: 3.64622
• Sterimol/B3: 3.6533
• Sterimol/B4: 3.99842
• Sterimol/L: 12.3489

Surface and Volume Properties

• Accessible surface: 363.671
• Positive charged surface: 256.543
• Negative charged surface: 107.129
• Volume: 160.375
• Hydrophobic surface: 307.907
• Hydrophilic surface: 55.764

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