NCID-ZINC01717213

MMsINC code: MMs02342704

• Type: Tautomer
• Formula: C₈H₂₄N₃+3
• SMILES: [NH+](CC[NH2+]CC[NH+](C)C)(C)C
• InChI: InChI=1/C8H21N3/c1-10(2)7-5-9-6-8-11(3)4/h9H,5-8H2,1-4H3/p+3

Potential Energy
Epot(MMFF94)=95.0326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.301 g/mol
• logS: 0.91991
• SlogP: -4.1612
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615906
• Sterimol/B1: 2.18893
• Sterimol/B2: 2.67424
• Sterimol/B3: 3.91269
• Sterimol/B4: 4.00221
• Sterimol/L: 14.6583

Surface and Volume Properties

• Accessible surface: 440.636
• Positive charged surface: 440.636
• Negative charged surface: 0
• Volume: 200.875
• Hydrophobic surface: 290.67
• Hydrophilic surface: 149.966

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