ENAMINE-ZINC06619741

MMsINC code: MMs01686761

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₄
• SMILES: O=C1N(CC(C1)C(OCC(=O)NC1CCCc2c1cccc2)=O)c1ccc(cc1)CC
• InChI: InChI=1/C25H28N2O4/c1-2-17-10-12-20(13-11-17)27-15-19(14-24(27)29)25(30)31-16-23(28)26-22-9-5-7-18-6-3-4-8-21(18)22/h3-4,6,8,10-13,19,22H,2,5,7,9,14-16H2,1H3,(H,26,28)/t19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=84.9701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.509 g/mol
• logS: -5.50686
• SlogP: 3.43434
• Reactive groups: 0

Topological Properties

• Globularity: 0.027306
• Sterimol/B1: 3.66948
• Sterimol/B2: 3.93148
• Sterimol/B3: 4.23757
• Sterimol/B4: 5.69974
• Sterimol/L: 23.4544

Surface and Volume Properties

• Accessible surface: 738.907
• Positive charged surface: 483.874
• Negative charged surface: 255.033
• Volume: 411.75
• Hydrophobic surface: 608.096
• Hydrophilic surface: 130.811

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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