PUBCHEM-ZINC06073754

MMsINC code: MMs03526476

• Type: Neutral
• Formula: C₃₂H₃₄N₆O₅
• SMILES: O(C(=O)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1ccc(NC(=O)C)cc1)C(=O)NC1CCCCC1)C
• InChI: InChI=1/C32H34N6O5/c1-21(39)33-25-16-18-26(19-17-25)38(29(40)20-37-28-11-7-6-10-27(28)35-36-37)30(31(41)34-24-8-4-3-5-9-24)22-12-14-23(15-13-22)32(42)43-2/h6-7,10-19,24,30H,3-5,8-9,20H2,1-2H3,(H,33,39)(H,34,41)/t30-/m0/s1

Potential Energy
Epot(MMFF94)=171.211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.661 g/mol
• logS: -6.9439
• SlogP: 4.7616
• Reactive groups: 0

Topological Properties

• Globularity: 0.149555
• Sterimol/B1: 2.53998
• Sterimol/B2: 3.2321
• Sterimol/B3: 7.08047
• Sterimol/B4: 11.5219
• Sterimol/L: 17.2644

Surface and Volume Properties

• Accessible surface: 898.53
• Positive charged surface: 592.457
• Negative charged surface: 306.073
• Volume: 549.875
• Hydrophobic surface: 721.797
• Hydrophilic surface: 176.733

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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