ANALYTICONDISCOVERY-ZINC03841684

MMsINC code: MMs00028414

• Type: Neutral
• Formula: C₂₆H₃₅N₃O₃
• SMILES: O(Cc1cccnc1)c1cc(c2c(C(O)C(CC2)C(C(=O)N2CCN(CC2)C)C)c1C)C
• InChI: InChI=1/C26H35N3O3/c1-17-14-23(32-16-20-6-5-9-27-15-20)19(3)24-21(17)7-8-22(25(24)30)18(2)26(31)29-12-10-28(4)11-13-29/h5-6,9,14-15,18,22,25,30H,7-8,10-13,16H2,1-4H3/t18-,22-,25+/m0/s1

Potential Energy
Epot(MMFF94)=131.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.584 g/mol
• logS: -3.32285
• SlogP: 3.64521
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413826
• Sterimol/B1: 2.0255
• Sterimol/B2: 3.51621
• Sterimol/B3: 3.7122
• Sterimol/B4: 9.89801
• Sterimol/L: 20.515

Surface and Volume Properties

• Accessible surface: 744.469
• Positive charged surface: 575.229
• Negative charged surface: 169.24
• Volume: 441.5
• Hydrophobic surface: 661.761
• Hydrophilic surface: 82.708

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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