ANALYTICONDISCOVERY-ZINC04200771

MMsINC code: MMs00029529

• Type: Neutral
• Formula: C₃₁H₃₈N₆O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)NC1CCCCC1)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C31H38N6O5/c1-42-29(39)26(18-21-19-32-25-15-9-8-14-24(21)25)35-28(38)27-20-36(30(40)33-22-10-4-2-5-11-22)16-17-37(27)31(41)34-23-12-6-3-7-13-23/h2,4-5,8-11,14-15,19,23,26-27,32H,3,6-7,12-13,16-18,20H2,1H3,(H,33,40)(H,34,41)(H,35,38)/t26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=138.414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.682 g/mol
• logS: -5.54999
• SlogP: 3.62877
• Reactive groups: 0

Topological Properties

• Globularity: 0.0756132
• Sterimol/B1: 3.40817
• Sterimol/B2: 4.71139
• Sterimol/B3: 6.1116
• Sterimol/B4: 9.68513
• Sterimol/L: 19.8265

Surface and Volume Properties

• Accessible surface: 902.133
• Positive charged surface: 638.058
• Negative charged surface: 260.639
• Volume: 546.25
• Hydrophobic surface: 779.719
• Hydrophilic surface: 122.414

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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