NCID-ZINC01717213

MMsINC code: MMs02342703

• Type: Neutral
• Formula: C₈H₂₁N₃
• SMILES: N(CCNCCN(C)C)(C)C
• InChI: InChI=1/C8H21N3/c1-10(2)7-5-9-6-8-11(3)4/h9H,5-8H2,1-4H3

Potential Energy
Epot(MMFF94)=34.1258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.277 g/mol
• logS: 0.84674
• SlogP: -0.3008
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650759
• Sterimol/B1: 2.11224
• Sterimol/B2: 2.5565
• Sterimol/B3: 3.96987
• Sterimol/B4: 4.01445
• Sterimol/L: 14.3587

Surface and Volume Properties

• Accessible surface: 420.771
• Positive charged surface: 409.919
• Negative charged surface: 10.8522
• Volume: 192
• Hydrophobic surface: 396.043
• Hydrophilic surface: 24.728

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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