SIAL-ZINC04533753

MMsINC code: MMs03918848

• 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)=141.717 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: 0.0714895
• Sterimol/B1: 2.8224
• Sterimol/B2: 3.71521
• Sterimol/B3: 6.31421
• Sterimol/B4: 9.85149
• Sterimol/L: 22.106

Surface and Volume Properties

• Accessible surface: 840.048
• Positive charged surface: 528.434
• Negative charged surface: 301.391
• Volume: 475
• Hydrophobic surface: 625.726
• Hydrophilic surface: 214.322

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