CHEMSTAR-ZINC04109208

MMsINC code: MMs01103636

• Type: Neutral
• Formula: C₂₅H₃₄N₂O₅
• SMILES: O(C)c1cc2N(C3C4(C5N(CC4)CC=CC5(CCCC)C(O)C3(O)C(OC)=O)c2cc1)C
• InChI: InChI=1/C25H34N2O5/c1-5-6-10-23-11-7-13-27-14-12-24(19(23)27)17-9-8-16(31-3)15-18(17)26(2)20(24)25(30,21(23)28)22(29)32-4/h7-9,11,15,19-21,28,30H,5-6,10,12-14H2,1-4H3/t19-,20-,21+,23-,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=319.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.556 g/mol
• logS: -3.85466
• SlogP: 1.8507
• Reactive groups: 0

Topological Properties

• Globularity: 0.125385
• Sterimol/B1: 3.12543
• Sterimol/B2: 4.75598
• Sterimol/B3: 4.78708
• Sterimol/B4: 6.77268
• Sterimol/L: 17.8501

Surface and Volume Properties

• Accessible surface: 647.492
• Positive charged surface: 530.273
• Negative charged surface: 117.219
• Volume: 415.625
• Hydrophobic surface: 536.401
• Hydrophilic surface: 111.091

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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