PUBCHEM-ZINC04177122

MMsINC code: MMs03096323

• Type: Neutral
• Formula: C₃₀H₃₇N₅O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C30H37N5O5/c1-30(2,3)40-29(39)34-24(17-20-18-32-22-13-8-7-12-21(20)22)28(38)35-15-9-14-25(35)27(37)33-23(26(31)36)16-19-10-5-4-6-11-19/h4-8,10-13,18,23-25,32H,9,14-17H2,1-3H3,(H2,31,36)(H,33,37)(H,34,39)/t23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=164.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.656 g/mol
• logS: -5.84029
• SlogP: 2.80744
• Reactive groups: 0

Topological Properties

• Globularity: 0.0397127
• Sterimol/B1: 2.21649
• Sterimol/B2: 3.80042
• Sterimol/B3: 4.89654
• Sterimol/B4: 9.16513
• Sterimol/L: 20.3649

Surface and Volume Properties

• Accessible surface: 811.651
• Positive charged surface: 535.623
• Negative charged surface: 273.119
• Volume: 527.125
• Hydrophobic surface: 589.482
• Hydrophilic surface: 222.169

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0