ENAMINE-ZINC03600942

MMsINC code: MMs01521156

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₃
• SMILES: O=C1N(CC(=O)NC(CC)C)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C18H23N3O3/c1-3-12(2)19-15(22)11-21-16(23)18(20-17(21)24)10-6-8-13-7-4-5-9-14(13)18/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t12-,18-/m0/s1

Potential Energy
Epot(MMFF94)=35.3993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.4 g/mol
• logS: -3.73201
• SlogP: 1.99617
• Reactive groups: 0

Topological Properties

• Globularity: 0.140856
• Sterimol/B1: 2.11445
• Sterimol/B2: 4.48505
• Sterimol/B3: 5.58943
• Sterimol/B4: 6.94435
• Sterimol/L: 14.6818

Surface and Volume Properties

• Accessible surface: 571.173
• Positive charged surface: 382.035
• Negative charged surface: 189.138
• Volume: 319.875
• Hydrophobic surface: 416.826
• Hydrophilic surface: 154.347

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1