NCID-ZINC05882282

MMsINC code: MMs02508891

• Type: Neutral
• Formula: C₃₀H₄₄N₆O₆
• SMILES: O=C1NC(C)C(=O)NCC(=O)N2C(CCC2)C(=O)NC(C(CC)C)C(=O)NC(C(C)C)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C30H44N6O6/c1-6-18(4)25-30(42)34-24(17(2)3)29(41)33-21(15-20-11-8-7-9-12-20)27(39)32-19(5)26(38)31-16-23(37)36-14-10-13-22(36)28(40)35-25/h7-9,11-12,17-19,21-22,24-25H,6,10,13-16H2,1-5H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40)/t18-,19-,21-,22-,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=222.128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.718 g/mol
• logS: -5.35449
• SlogP: 0.01107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0965141
• Sterimol/B1: 3.15698
• Sterimol/B2: 4.55149
• Sterimol/B3: 5.17553
• Sterimol/B4: 9.83296
• Sterimol/L: 18.3587

Surface and Volume Properties

• Accessible surface: 826.077
• Positive charged surface: 569.288
• Negative charged surface: 256.79
• Volume: 560.5
• Hydrophobic surface: 602.314
• Hydrophilic surface: 223.763

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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