ACROSORGANICS-ZINC01532612

MMsINC code: MMs00009051

• Type: Tautomer
• Formula: C₇H₂₂N₃+3
• SMILES: [NH2+](CCCC[NH3+])CCC[NH3+]
• InChI: InChI=1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3

Potential Energy
Epot(MMFF94)=24.9813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.274 g/mol
• logS: 0.72766
• SlogP: -2.7961
• Reactive groups: 0

Topological Properties

• Globularity: 0.0321929
• Sterimol/B1: 2.37093
• Sterimol/B2: 2.38065
• Sterimol/B3: 2.38311
• Sterimol/B4: 3.06984
• Sterimol/L: 15.5015

Surface and Volume Properties

• Accessible surface: 427.744
• Positive charged surface: 414.845
• Negative charged surface: 12.8988
• Volume: 179.875
• Hydrophobic surface: 229.105
• Hydrophilic surface: 198.639

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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