ANALYTICONDISCOVERY-ZINC04201079

MMsINC code: MMs00029748

• Type: Neutral
• Formula: C₂₉H₄₂N₆O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CCC1NC(=O)NC1CCCCC1)C(=O)CC(C)(C)C
• InChI: InChI=1/C29H42N6O4/c1-29(2,3)16-24(36)35-14-13-22(34-28(39)32-19-9-5-4-6-10-19)25(35)27(38)33-23(26(30)37)15-18-17-31-21-12-8-7-11-20(18)21/h7-8,11-12,17,19,22-23,25,31H,4-6,9-10,13-16H2,1-3H3,(H2,30,37)(H,33,38)(H2,32,34,39)/t22-,23+,25-/m0/s1

Potential Energy
Epot(MMFF94)=91.2243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.693 g/mol
• logS: -5.81785
• SlogP: 2.71807
• Reactive groups: 1

Topological Properties

• Globularity: 0.116458
• Sterimol/B1: 4.76411
• Sterimol/B2: 5.24139
• Sterimol/B3: 5.99588
• Sterimol/B4: 7.66163
• Sterimol/L: 19.8473

Surface and Volume Properties

• Accessible surface: 838.96
• Positive charged surface: 594.987
• Negative charged surface: 240.533
• Volume: 529
• Hydrophobic surface: 614.321
• Hydrophilic surface: 224.639

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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