IBS-ZINC01451553

MMsINC code: MMs01768863

• Type: Neutral
• Formula: C₂₃H₂₃N₃O₄
• SMILES: o1c2c(cc1C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1ncccc1)cccc2
• InChI: InChI=1/C23H23N3O4/c1-25(2)12-7-13-26-20(16-9-5-6-11-24-16)19(22(28)23(26)29)21(27)18-14-15-8-3-4-10-17(15)30-18/h3-6,8-11,14,20,28H,7,12-13H2,1-2H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=78.3757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.454 g/mol
• logS: -4.45529
• SlogP: 3.4533
• Reactive groups: 1

Topological Properties

• Globularity: 0.101289
• Sterimol/B1: 3.19458
• Sterimol/B2: 3.64648
• Sterimol/B3: 5.30406
• Sterimol/B4: 7.99141
• Sterimol/L: 17.1533

Surface and Volume Properties

• Accessible surface: 638.897
• Positive charged surface: 453.542
• Negative charged surface: 180.241
• Volume: 388.375
• Hydrophobic surface: 518.757
• Hydrophilic surface: 120.14

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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