NCID-ZINC01617800

MMsINC code: MMs02266818

• Type: Neutral
• Formula: C₉H₁₃N₂+
• SMILES: [NH2+]=C(N(C)C)c1ccccc1
• InChI: InChI=1/C9H12N2/c1-11(2)9(10)8-6-4-3-5-7-8/h3-7,10H,1-2H3/p+1

Potential Energy
Epot(MMFF94)=19.4181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.217 g/mol
• logS: -1.60139
• SlogP: -0.2461
• Reactive groups: 0

Topological Properties

• Globularity: 0.186526
• Sterimol/B1: 3.16478
• Sterimol/B2: 3.26311
• Sterimol/B3: 3.5591
• Sterimol/B4: 4.34874
• Sterimol/L: 11.1697

Surface and Volume Properties

• Accessible surface: 366.804
• Positive charged surface: 283.996
• Negative charged surface: 82.8086
• Volume: 168.125
• Hydrophobic surface: 269.112
• Hydrophilic surface: 97.692

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