ANALYTICONDISCOVERY-ZINC03840114

MMsINC code: MMs00027007

• Type: Neutral
• Formula: C₂₅H₃₅N₅O₅
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C25H35N5O5/c1-13(2)8-20(27-3)25(35)29-18-9-14(11-21(31)22(18)32)24(34)30-19(23(26)33)10-15-12-28-17-7-5-4-6-16(15)17/h4-7,9,12-13,18-22,27-28,31-32H,8,10-11H2,1-3H3,(H2,26,33)(H,29,35)(H,30,34)/t18-,19-,20+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=101.971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.585 g/mol
• logS: -3.80096
• SlogP: -0.14873
• Reactive groups: 0

Topological Properties

• Globularity: 0.143325
• Sterimol/B1: 3.08985
• Sterimol/B2: 3.94274
• Sterimol/B3: 5.43285
• Sterimol/B4: 10.0159
• Sterimol/L: 16.7168

Surface and Volume Properties

• Accessible surface: 813.645
• Positive charged surface: 551.612
• Negative charged surface: 257.978
• Volume: 465.75
• Hydrophobic surface: 480.034
• Hydrophilic surface: 333.611

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0