IBS-ZINC05235346

MMsINC code: MMs01932998

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₅
• SMILES: O(C)c1ccc(OC)cc1C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1ccncc1
• InChI: InChI=1/C23H27N3O5/c1-25(2)12-5-13-26-20(17-14-16(30-3)6-7-18(17)31-4)19(22(28)23(26)29)21(27)15-8-10-24-11-9-15/h6-11,14,20,28H,5,12-13H2,1-4H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=96.9071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.485 g/mol
• logS: -2.80488
• SlogP: 2.7243
• Reactive groups: 1

Topological Properties

• Globularity: 0.279592
• Sterimol/B1: 4.35092
• Sterimol/B2: 5.84773
• Sterimol/B3: 6.91414
• Sterimol/B4: 8.77805
• Sterimol/L: 15.5853

Surface and Volume Properties

• Accessible surface: 698.109
• Positive charged surface: 546.832
• Negative charged surface: 151.276
• Volume: 407.875
• Hydrophobic surface: 564.571
• Hydrophilic surface: 133.538

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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