PUBCHEM-ZINC03872139

MMsINC code: MMs03081013

• Type: Neutral
• Formula: C₂₆H₃₇N₅O₆
• SMILES: O=C1NC(Cc2ccccc2)C(=O)N2C(CCC2)C(=O)NC(CCCCCC(=O)NO)C(=O)NC1(C)C
• InChI: InChI=1/C26H37N5O6/c1-26(2)25(36)28-19(16-17-10-5-3-6-11-17)24(35)31-15-9-13-20(31)23(34)27-18(22(33)29-26)12-7-4-8-14-21(32)30-37/h3,5-6,10-11,18-20,37H,4,7-9,12-16H2,1-2H3,(H,27,34)(H,28,36)(H,29,33)(H,30,32)/t18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=228.449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.611 g/mol
• logS: -4.44424
• SlogP: 0.55397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0456091
• Sterimol/B1: 2.3521
• Sterimol/B2: 2.45713
• Sterimol/B3: 5.53939
• Sterimol/B4: 10.4976
• Sterimol/L: 22.8664

Surface and Volume Properties

• Accessible surface: 787.422
• Positive charged surface: 548.35
• Negative charged surface: 239.072
• Volume: 485.375
• Hydrophobic surface: 554.07
• Hydrophilic surface: 233.352

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0