NCID-ZINC01620993

MMsINC code: MMs02268958

• Type: Neutral
• Formula: C₈H₁₉N₃
• SMILES: N1CCC(CC1)CNCCN
• InChI: InChI=1/C8H19N3/c9-3-6-11-7-8-1-4-10-5-2-8/h8,10-11H,1-7,9H2

Potential Energy
Epot(MMFF94)=7.32995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.261 g/mol
• logS: 0.55551
• SlogP: -0.4657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0626345
• Sterimol/B1: 2.44117
• Sterimol/B2: 2.84498
• Sterimol/B3: 3.03153
• Sterimol/B4: 5.28152
• Sterimol/L: 12.9217

Surface and Volume Properties

• Accessible surface: 392.946
• Positive charged surface: 351.45
• Negative charged surface: 41.4968
• Volume: 178.5
• Hydrophobic surface: 285.288
• Hydrophilic surface: 107.658

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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