ENAMINE-ZINC02628005

MMsINC code: MMs01260225

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₃
• SMILES: O=C1N(NC(=O)c2c1cccc2)CC(=O)NC1CCCCC1C
• InChI: InChI=1/C17H21N3O3/c1-11-6-2-5-9-14(11)18-15(21)10-20-17(23)13-8-4-3-7-12(13)16(22)19-20/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H,18,21)(H,19,22)/t11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=72.8053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.373 g/mol
• logS: -3.67739
• SlogP: 1.4821
• Reactive groups: 0

Topological Properties

• Globularity: 0.0547511
• Sterimol/B1: 2.05898
• Sterimol/B2: 3.52848
• Sterimol/B3: 3.58574
• Sterimol/B4: 7.26082
• Sterimol/L: 16.3114

Surface and Volume Properties

• Accessible surface: 554.904
• Positive charged surface: 359.981
• Negative charged surface: 194.923
• Volume: 301.5
• Hydrophobic surface: 409.588
• Hydrophilic surface: 145.316

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