ACROSORGANICS-ZINC02026895

MMsINC code: MMs00012436

• Type: Neutral
• Formula: C₉H₂₂N+
• SMILES: [NH+](CCCC)(CCCC)C
• InChI: InChI=1/C9H21N/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=7.01962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -1.55244
• SlogP: 1.1013
• Reactive groups: 0

Topological Properties

• Globularity: 0.0687348
• Sterimol/B1: 2.52645
• Sterimol/B2: 2.84967
• Sterimol/B3: 3.71872
• Sterimol/B4: 4.29422
• Sterimol/L: 14.5476

Surface and Volume Properties

• Accessible surface: 417.057
• Positive charged surface: 356.137
• Negative charged surface: 60.9198
• Volume: 188.375
• Hydrophobic surface: 337.11
• Hydrophilic surface: 79.947

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