NCID-ZINC05707328

MMsINC code: MMs02488176

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₄
• SMILES: O(C)c1c2c3CCN4C(CC5C(CCC(O)C5C(OC)=O)C4)c3[nH]c2ccc1
• InChI: InChI=1/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16+,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=104.259 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: 0.100782
• Sterimol/B1: 3.63252
• Sterimol/B2: 4.50074
• Sterimol/B3: 4.62188
• Sterimol/B4: 6.13612
• Sterimol/L: 16.0356

Surface and Volume Properties

• Accessible surface: 628.216
• Positive charged surface: 515.775
• Negative charged surface: 106.739
• Volume: 364.5
• Hydrophobic surface: 552.509
• Hydrophilic surface: 75.707

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