CHEMBRIDGE-ZINC04997017

MMsINC code: MMs00824209

• Type: Neutral
• Formula: C₁₇H₂₅N₂+
• SMILES: [NH2+](CCc1c2c([nH]c1)cccc2)C1CCCCC1C
• InChI: InChI=1/C17H24N2/c1-13-6-2-4-8-16(13)18-11-10-14-12-19-17-9-5-3-7-15(14)17/h3,5,7,9,12-13,16,18-19H,2,4,6,8,10-11H2,1H3/p+1/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=32.2369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.401 g/mol
• logS: -3.12527
• SlogP: 2.85247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0877972
• Sterimol/B1: 2.23599
• Sterimol/B2: 2.91283
• Sterimol/B3: 4.76378
• Sterimol/B4: 6.43789
• Sterimol/L: 15.5114

Surface and Volume Properties

• Accessible surface: 538.791
• Positive charged surface: 388.229
• Negative charged surface: 145.994
• Volume: 288.125
• Hydrophobic surface: 458.472
• Hydrophilic surface: 80.319

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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