NCID-ZINC05208928

MMsINC code: MMs02449400

• Type: Neutral
• Formula: C₃₃H₄₃N₅O₄
• SMILES: O1c2ccc(\C=C/NC(=O)C(NC(=O)C(NC(=O)C(N(C)C)Cc3c4c([nH]c3)cccc4)C1C(C)C)C(CC)C)cc2
• InChI: InChI=1/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/b17-16-/t21-,27+,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=247.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.738 g/mol
• logS: -6.34182
• SlogP: 3.86037
• Reactive groups: 0

Topological Properties

• Globularity: 0.339178
• Sterimol/B1: 3.78155
• Sterimol/B2: 5.97654
• Sterimol/B3: 7.43073
• Sterimol/B4: 7.43339
• Sterimol/L: 17.486

Surface and Volume Properties

• Accessible surface: 799.596
• Positive charged surface: 531.452
• Negative charged surface: 265.297
• Volume: 565.25
• Hydrophobic surface: 641.952
• Hydrophilic surface: 157.644

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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