ANALYTICONDISCOVERY-ZINC03840116

MMsINC code: MMs00027008

• Type: Neutral
• Formula: C₂₅H₃₃N₅O₅
• SMILES: OC1C(NC(=O)NC2CCCCC2)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C25H33N5O5/c26-23(33)20(11-15-13-27-18-9-5-4-8-17(15)18)29-24(34)14-10-19(22(32)21(31)12-14)30-25(35)28-16-6-2-1-3-7-16/h4-5,8-10,13,16,19-22,27,31-32H,1-3,6-7,11-12H2,(H2,26,33)(H,29,34)(H2,28,30,35)/t19-,20-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=53.3891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.569 g/mol
• logS: -3.78696
• SlogP: 0.73287
• Reactive groups: 1

Topological Properties

• Globularity: 0.119506
• Sterimol/B1: 3.01832
• Sterimol/B2: 4.98385
• Sterimol/B3: 5.01265
• Sterimol/B4: 10.5337
• Sterimol/L: 17.5882

Surface and Volume Properties

• Accessible surface: 795.586
• Positive charged surface: 536.538
• Negative charged surface: 255.155
• Volume: 451.5
• Hydrophobic surface: 492.036
• Hydrophilic surface: 303.55

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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