TIMTEC-ZINC03947583

MMsINC code: MMs03947640

• Type: Neutral
• Formula: C₃₁H₄₂N₇O₆+
• SMILES: OC(=O)C(NC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C=O)C1NC(=[NH+]CC1)N)Cc1ccccc1
• InChI: InChI=1/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/p+1/t22-,23-,24-,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=52.0652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.72 g/mol
• logS: -5.73679
• SlogP: -1.43546
• Reactive groups: 1

Topological Properties

• Globularity: 0.0944854
• Sterimol/B1: 2.13817
• Sterimol/B2: 4.32792
• Sterimol/B3: 7.34371
• Sterimol/B4: 9.14489
• Sterimol/L: 20.0658

Surface and Volume Properties

• Accessible surface: 938.991
• Positive charged surface: 626.77
• Negative charged surface: 312.221
• Volume: 581.75
• Hydrophobic surface: 605.133
• Hydrophilic surface: 333.858

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 5

Drug- and Lead-like Properties

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