PUBCHEM-ZINC03644520

MMsINC code: MMs03032449

• Type: Ionized
• Formula: C₉H₂₄N₂+2
• SMILES: [NH2+](C(CC([NH2+]CC)C)C)CC
• InChI: InChI=1/C9H22N2/c1-5-10-8(3)7-9(4)11-6-2/h8-11H,5-7H2,1-4H3/p+2/t8-,9+

Potential Energy
Epot(MMFF94)=25.4959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.305 g/mol
• logS: -0.58625
• SlogP: -0.6799
• Reactive groups: 0

Topological Properties

• Globularity: 0.0876511
• Sterimol/B1: 2.65462
• Sterimol/B2: 2.8387
• Sterimol/B3: 3.45706
• Sterimol/B4: 5.86992
• Sterimol/L: 13.2645

Surface and Volume Properties

• Accessible surface: 431.654
• Positive charged surface: 349.003
• Negative charged surface: 82.651
• Volume: 201.125
• Hydrophobic surface: 294.6
• Hydrophilic surface: 137.054

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1