ACDBLOCKS-ZINC03734839

MMsINC code: MMs00001663

• Type: Neutral
• Formula: C₉H₂₀N+
• SMILES: [NH2+]1CCCCCC1CCC
• InChI: InChI=1/C9H19N/c1-2-6-9-7-4-3-5-8-10-9/h9-10H,2-8H2,1H3/p+1/t9-/m0/s1

Potential Energy
Epot(MMFF94)=12.7992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.266 g/mol
• logS: -1.33321
• SlogP: 1.2925
• Reactive groups: 0

Topological Properties

• Globularity: 0.117485
• Sterimol/B1: 3.02367
• Sterimol/B2: 3.23068
• Sterimol/B3: 3.80024
• Sterimol/B4: 4.19368
• Sterimol/L: 11.5837

Surface and Volume Properties

• Accessible surface: 372.163
• Positive charged surface: 315.977
• Negative charged surface: 56.1854
• Volume: 173.875
• Hydrophobic surface: 319.499
• Hydrophilic surface: 52.664

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