ASINEX-ZINC04226754

MMsINC code: MMs00319279

• Type: Neutral
• Formula: C₉H₂₁N₃
• SMILES: NCCCCN1CCN(CC1)C
• InChI: InChI=1/C9H21N3/c1-11-6-8-12(9-7-11)5-3-2-4-10/h2-10H2,1H3

Potential Energy
Epot(MMFF94)=35.0054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.288 g/mol
• logS: 0.36994
• SlogP: -0.0273
• Reactive groups: 0

Topological Properties

• Globularity: 0.0486978
• Sterimol/B1: 2.85228
• Sterimol/B2: 2.9996
• Sterimol/B3: 3.22628
• Sterimol/B4: 4.54131
• Sterimol/L: 14.4636

Surface and Volume Properties

• Accessible surface: 420.423
• Positive charged surface: 393.4
• Negative charged surface: 27.0225
• Volume: 196
• Hydrophobic surface: 347.685
• Hydrophilic surface: 72.738

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