ANALYTICONDISCOVERY-ZINC03842161

MMsINC code: MMs00028925

• Type: Neutral
• Formula: C₂₈H₃₅N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)C1CCCCC1)Cc1cccnc1)C
• InChI: InChI=1/C28H35N5O5/c1-38-27(36)23(17-20-9-8-14-29-18-20)31-25(34)24-19-32(28(37)30-22-12-6-3-7-13-22)15-16-33(24)26(35)21-10-4-2-5-11-21/h3,6-9,12-14,18,21,23-24H,2,4-5,10-11,15-17,19H2,1H3,(H,30,37)(H,31,34)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=160.816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.618 g/mol
• logS: -4.54411
• SlogP: 2.60707
• Reactive groups: 0

Topological Properties

• Globularity: 0.121793
• Sterimol/B1: 2.12563
• Sterimol/B2: 2.2983
• Sterimol/B3: 7.26457
• Sterimol/B4: 13.8974
• Sterimol/L: 19.324

Surface and Volume Properties

• Accessible surface: 815.68
• Positive charged surface: 591.979
• Negative charged surface: 223.701
• Volume: 497.5
• Hydrophobic surface: 715.608
• Hydrophilic surface: 100.072

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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