NCID-ZINC06002566

MMsINC code: MMs02514551

• Type: Neutral
• Formula: C₂₉H₄₀N₆O₆
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NCC(=O)NC(NC(=O)C(CC(C)C)C(=O)N)Cc1ccccc1)C
• InChI: InChI=1/C29H40N6O6/c1-17(2)13-22(26(31)38)28(40)35-24(15-19-7-5-4-6-8-19)34-25(37)16-32-27(39)18(3)33-29(41)23(30)14-20-9-11-21(36)12-10-20/h4-12,17-18,22-24,36H,13-16,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,41)(H,34,37)(H,35,40)/t18-,22-,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=105.527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.675 g/mol
• logS: -5.38482
• SlogP: -0.16836
• Reactive groups: 0

Topological Properties

• Globularity: 0.053466
• Sterimol/B1: 2.46871
• Sterimol/B2: 3.28781
• Sterimol/B3: 6.01907
• Sterimol/B4: 11.0703
• Sterimol/L: 25.0907

Surface and Volume Properties

• Accessible surface: 951.077
• Positive charged surface: 616.957
• Negative charged surface: 334.12
• Volume: 547.5
• Hydrophobic surface: 588.417
• Hydrophilic surface: 362.66

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0