OAKWOOD-ZINC04240597

MMsINC code: MMs02548261

• Type: Ionized
• Formula: C₇H₁₇N₂+
• SMILES: [NH2+]1CC(NC)CCCC1
• InChI: InChI=1/C7H16N2/c1-8-7-4-2-3-5-9-6-7/h7-9H,2-6H2,1H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=26.3115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.227 g/mol
• logS: 0.14582
• SlogP: -0.6783
• Reactive groups: 0

Topological Properties

• Globularity: 0.170041
• Sterimol/B1: 2.79829
• Sterimol/B2: 3.41656
• Sterimol/B3: 3.57224
• Sterimol/B4: 4.13396
• Sterimol/L: 10.5028

Surface and Volume Properties

• Accessible surface: 333.642
• Positive charged surface: 308.71
• Negative charged surface: 24.9325
• Volume: 152.25
• Hydrophobic surface: 259.171
• Hydrophilic surface: 74.471

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