ENAMINE-ZINC03600938

MMsINC code: MMs01521154

• 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)=35.1121 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: 0.0850296
• Sterimol/B1: 2.2171
• Sterimol/B2: 4.07148
• Sterimol/B3: 5.85158
• Sterimol/B4: 6.53935
• Sterimol/L: 16.1894

Surface and Volume Properties

• Accessible surface: 581.894
• Positive charged surface: 373.933
• Negative charged surface: 207.961
• Volume: 319.125
• Hydrophobic surface: 424.649
• Hydrophilic surface: 157.245

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