NCID-ZINC01767257

MMsINC code: MMs02370122

• Type: Ionized
• Formula: C₇H₁₉N₃+2
• SMILES: [NH2+]1CCNCC1CCC[NH3+]
• InChI: InChI=1/C7H17N3/c8-3-1-2-7-6-9-4-5-10-7/h7,9-10H,1-6,8H2/p+2/t7-/m1/s1

Potential Energy
Epot(MMFF94)=45.7694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.25 g/mol
• logS: 0.68062
• SlogP: -2.4563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0698231
• Sterimol/B1: 2.74415
• Sterimol/B2: 3.00494
• Sterimol/B3: 3.49509
• Sterimol/B4: 4.0919
• Sterimol/L: 12.4623

Surface and Volume Properties

• Accessible surface: 376.303
• Positive charged surface: 360.055
• Negative charged surface: 16.2476
• Volume: 167.25
• Hydrophobic surface: 225.294
• Hydrophilic surface: 151.009

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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