ENAMINE-ZINC03595905

MMsINC code: MMs01519974

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₃
• SMILES: O=C1N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)NC12CCCCC2C
• InChI: InChI=1/C24H27N3O3/c1-17-10-8-9-15-24(17)22(29)27(23(30)26-24)16-20(28)25-21(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-7,11-14,17,21H,8-10,15-16H2,1H3,(H,25,28)(H,26,30)/t17-,24-/m0/s1

Potential Energy
Epot(MMFF94)=67.2264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.498 g/mol
• logS: -5.41577
• SlogP: 3.4884
• Reactive groups: 0

Topological Properties

• Globularity: 0.111462
• Sterimol/B1: 2.19828
• Sterimol/B2: 5.60469
• Sterimol/B3: 6.10704
• Sterimol/B4: 6.1227
• Sterimol/L: 17.2616

Surface and Volume Properties

• Accessible surface: 671.234
• Positive charged surface: 420.371
• Negative charged surface: 250.863
• Volume: 395.125
• Hydrophobic surface: 555.631
• Hydrophilic surface: 115.603

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