APOLLO-ZINC01672465

MMsINC code: MMs00049722

• Type: Tautomer
• Formula: C₇H₁₅N₂+
• SMILES: [NH2+](CCCC)CCC#N
• InChI: InChI=1/C7H14N2/c1-2-3-6-9-7-4-5-8/h9H,2-4,6-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=4.69446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.211 g/mol
• logS: -0.63658
• SlogP: 0.263584
• Reactive groups: 0

Topological Properties

• Globularity: 0.0514316
• Sterimol/B1: 2.38133
• Sterimol/B2: 2.38327
• Sterimol/B3: 2.41584
• Sterimol/B4: 2.99505
• Sterimol/L: 14.0306

Surface and Volume Properties

• Accessible surface: 367.524
• Positive charged surface: 287.943
• Negative charged surface: 79.5805
• Volume: 153.875
• Hydrophobic surface: 232.137
• Hydrophilic surface: 135.387

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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