NCID-ZINC01655629

MMsINC code: MMs02294212

• Type: Ionized
• Formula: C₇H₂₁N₃+2
• SMILES: [NH2+](CCN(CC[NH2+]C)C)C
• InChI: InChI=1/C7H19N3/c1-8-4-6-10(3)7-5-9-2/h8-9H,4-7H2,1-3H3/p+2

Potential Energy
Epot(MMFF94)=40.9096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.266 g/mol
• logS: 1.02647
• SlogP: -2.6954
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573442
• Sterimol/B1: 2.54292
• Sterimol/B2: 2.60056
• Sterimol/B3: 3.50494
• Sterimol/B4: 4.19634
• Sterimol/L: 14.387

Surface and Volume Properties

• Accessible surface: 408.517
• Positive charged surface: 406.158
• Negative charged surface: 2.35904
• Volume: 181.25
• Hydrophobic surface: 279.909
• Hydrophilic surface: 128.608

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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