ANALYTICONDISCOVERY-ZINC04277958

MMsINC code: MMs00035476

• Type: Neutral
• Formula: C₂₉H₃₅N₇O₄
• SMILES: O=C(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1cccnc1
• InChI: InChI=1/C29H35N7O4/c30-26(37)24(15-20-17-32-23-11-5-4-10-22(20)23)34-27(38)25-18-35(28(39)19-7-6-12-31-16-19)13-14-36(25)29(40)33-21-8-2-1-3-9-21/h4-7,10-12,16-17,21,24-25,32H,1-3,8-9,13-15,18H2,(H2,30,37)(H,33,40)(H,34,38)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=162.221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.644 g/mol
• logS: -4.26506
• SlogP: 1.94437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0868853
• Sterimol/B1: 2.2621
• Sterimol/B2: 5.59371
• Sterimol/B3: 5.95673
• Sterimol/B4: 11.1327
• Sterimol/L: 17.5874

Surface and Volume Properties

• Accessible surface: 843.571
• Positive charged surface: 605.361
• Negative charged surface: 234.464
• Volume: 512.375
• Hydrophobic surface: 647.45
• Hydrophilic surface: 196.121

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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