NCID-ZINC05618773

MMsINC code: MMs02481097

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₄
• SMILES: O(C)c1cc2[nH]c3C4N(CC5C(C4)C(C(OC)=O)C(O)CC5)CCc3c2cc1
• InChI: InChI=1/C22H28N2O4/c1-27-13-4-5-14-15-7-8-24-11-12-3-6-19(25)20(22(26)28-2)16(12)10-18(24)21(15)23-17(14)9-13/h4-5,9,12,16,18-20,23,25H,3,6-8,10-11H2,1-2H3/t12-,16-,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=99.5801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.476 g/mol
• logS: -2.95116
• SlogP: 2.75117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554002
• Sterimol/B1: 3.39763
• Sterimol/B2: 4.0812
• Sterimol/B3: 4.28416
• Sterimol/B4: 6.92022
• Sterimol/L: 17.9258

Surface and Volume Properties

• Accessible surface: 633.176
• Positive charged surface: 512.261
• Negative charged surface: 115.379
• Volume: 368.375
• Hydrophobic surface: 544.496
• Hydrophilic surface: 88.68

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1