CHEMBRIDGE-ZINC02900785

MMsINC code: MMs00738934

• Type: Tautomer
• Formula: C₉H₂₄N₂+2
• SMILES: [N+](CCC[NH2+]C(C)C)(C)(C)C
• InChI: InChI=1/C9H23N2/c1-9(2)10-7-6-8-11(3,4)5/h9-10H,6-8H2,1-5H3/q+1/p+1

Potential Energy
Epot(MMFF94)=33.5693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.305 g/mol
• logS: 0.04321
• SlogP: 0.0545
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901801
• Sterimol/B1: 2.5008
• Sterimol/B2: 3.21278
• Sterimol/B3: 3.47758
• Sterimol/B4: 4.71741
• Sterimol/L: 13.4254

Surface and Volume Properties

• Accessible surface: 421.959
• Positive charged surface: 382.754
• Negative charged surface: 39.2049
• Volume: 203.75
• Hydrophobic surface: 305.159
• Hydrophilic surface: 116.8

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