APOLLO-ZINC01635538

MMsINC code: MMs00049647

• Type: Tautomer
• Formula: C₈H₂₀N₂+2
• SMILES: [NH2+]1CC[NH+](CC1)CCCC
• InChI: InChI=1/C8H18N2/c1-2-3-6-10-7-4-9-5-8-10/h9H,2-8H2,1H3/p+2

Potential Energy
Epot(MMFF94)=67.1161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.39963
• SlogP: -1.7516
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811749
• Sterimol/B1: 2.75712
• Sterimol/B2: 3.32851
• Sterimol/B3: 3.41988
• Sterimol/B4: 4.17817
• Sterimol/L: 12.4652

Surface and Volume Properties

• Accessible surface: 380.567
• Positive charged surface: 351.244
• Negative charged surface: 29.3234
• Volume: 175.5
• Hydrophobic surface: 279.58
• Hydrophilic surface: 100.987

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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