NCID-ZINC01649001

MMsINC code: MMs02289044

• Type: Ionized
• Formula: C₈H₁₉N₂O+
• SMILES: O=CNCCC[NH+](CC)CC
• InChI: InChI=1/C8H18N2O/c1-3-10(4-2)7-5-6-9-8-11/h8H,3-7H2,1-2H3,(H,9,11)/p+1

Potential Energy
Epot(MMFF94)=-0.598042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.253 g/mol
• logS: -0.38908
• SlogP: -0.9528
• Reactive groups: 0

Topological Properties

• Globularity: 0.112768
• Sterimol/B1: 2.53222
• Sterimol/B2: 2.6044
• Sterimol/B3: 3.66236
• Sterimol/B4: 6.39984
• Sterimol/L: 11.6495

Surface and Volume Properties

• Accessible surface: 405.357
• Positive charged surface: 329.313
• Negative charged surface: 76.0436
• Volume: 184.625
• Hydrophobic surface: 257.523
• Hydrophilic surface: 147.834

Pharmacophoric Properties

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