PUBCHEM-ZINC03641657

MMsINC code: MMs03031437

• Type: Ionized
• Formula: C₉H₁₅N₂+
• SMILES: [NH3+]CC(N)(C)c1ccccc1
• InChI: InChI=1/C9H14N2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6H,7,10-11H2,1H3/p+1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=33.6827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.233 g/mol
• logS: -1.04398
• SlogP: 0.4139
• Reactive groups: 0

Topological Properties

• Globularity: 0.169598
• Sterimol/B1: 2.20247
• Sterimol/B2: 2.97455
• Sterimol/B3: 4.52012
• Sterimol/B4: 4.5444
• Sterimol/L: 11.0213

Surface and Volume Properties

• Accessible surface: 355.027
• Positive charged surface: 259.302
• Negative charged surface: 95.7243
• Volume: 170
• Hydrophobic surface: 235.586
• Hydrophilic surface: 119.441

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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