SIAL-ZINC04533751

MMsINC code: MMs03918846

• Type: Neutral
• Formula: C₂₆H₃₃N₅O₅
• SMILES: O=C(NC(C(=O)Nc1cc2c(cc1)cccc2)C)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)C)C)C
• InChI: InChI=1/C26H33N5O5/c1-15(27-18(4)32)23(33)29-17(3)26(36)31-13-7-10-22(31)25(35)28-16(2)24(34)30-21-12-11-19-8-5-6-9-20(19)14-21/h5-6,8-9,11-12,14-17,22H,7,10,13H2,1-4H3,(H,27,32)(H,28,35)(H,29,33)(H,30,34)/t15-,16-,17-,22+/m0/s1

Potential Energy
Epot(MMFF94)=143.693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.58 g/mol
• logS: -5.59051
• SlogP: 1.3033
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652451
• Sterimol/B1: 3.35802
• Sterimol/B2: 4.22201
• Sterimol/B3: 5.32163
• Sterimol/B4: 9.96957
• Sterimol/L: 22.933

Surface and Volume Properties

• Accessible surface: 847.601
• Positive charged surface: 530.61
• Negative charged surface: 306.741
• Volume: 473.125
• Hydrophobic surface: 632.955
• Hydrophilic surface: 214.646

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0