NCID-ZINC01571100

MMsINC code: MMs02231295

• Type: Neutral
• Formula: C₇H₁₈N₃+
• SMILES: [NH2+]=C(NCCCCCC)N
• InChI: InChI=1/C7H17N3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3,(H4,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-69.6859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.242 g/mol
• logS: -1.96133
• SlogP: -0.7699
• Reactive groups: 0

Topological Properties

• Globularity: 0.027851
• Sterimol/B1: 2.38233
• Sterimol/B2: 2.38269
• Sterimol/B3: 3.20176
• Sterimol/B4: 3.32545
• Sterimol/L: 14.427

Surface and Volume Properties

• Accessible surface: 401.672
• Positive charged surface: 340.064
• Negative charged surface: 61.6079
• Volume: 170.625
• Hydrophobic surface: 228.525
• Hydrophilic surface: 173.147

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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