CHEMBLOCK-ZINC04548287

MMsINC code: MMs00556283

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₃
• SMILES: O(C(=O)CNC(=O)c1c2CCCCc2nc2c1cccc2)CC
• InChI: InChI=1/C18H20N2O3/c1-2-23-16(21)11-19-18(22)17-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)17/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H,19,22)

Potential Energy
Epot(MMFF94)=64.4669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.369 g/mol
• logS: -3.94374
• SlogP: 2.40644
• Reactive groups: 1

Topological Properties

• Globularity: 0.0632216
• Sterimol/B1: 2.76949
• Sterimol/B2: 4.43863
• Sterimol/B3: 5.34009
• Sterimol/B4: 6.83837
• Sterimol/L: 15.785

Surface and Volume Properties

• Accessible surface: 573.069
• Positive charged surface: 385.416
• Negative charged surface: 183.046
• Volume: 302.625
• Hydrophobic surface: 453.172
• Hydrophilic surface: 119.897

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