OAKWOOD-ZINC04290668

MMsINC code: MMs02551255

• Type: Ionized
• Formula: C₇H₁₉N₂+
• SMILES: [NH2+](C(CC)C)CCNC
• InChI: InChI=1/C7H18N2/c1-4-7(2)9-6-5-8-3/h7-9H,4-6H2,1-3H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=16.9425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.243 g/mol
• logS: 0.04378
• SlogP: -0.4323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686898
• Sterimol/B1: 2.04795
• Sterimol/B2: 2.77053
• Sterimol/B3: 3.03753
• Sterimol/B4: 5.85786
• Sterimol/L: 12.1441

Surface and Volume Properties

• Accessible surface: 379.258
• Positive charged surface: 327.966
• Negative charged surface: 51.2919
• Volume: 166.125
• Hydrophobic surface: 293.889
• Hydrophilic surface: 85.369

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