SIAL-ZINC04556581

MMsINC code: MMs03922678

• Type: Neutral
• Formula: C₂₇H₃₈N₆O₅
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(N)C(CC)C)Cc1ccccc1)CCCCN
• InChI: InChI=1/C27H38N6O5/c1-3-18(2)24(29)27(36)32-23(17-19-9-5-4-6-10-19)26(35)31-22(11-7-8-16-28)25(34)30-20-12-14-21(15-13-20)33(37)38/h4-6,9-10,12-15,18,22-24H,3,7-8,11,16-17,28-29H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t18-,22+,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=160.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.638 g/mol
• logS: -5.78571
• SlogP: 2.24797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506981
• Sterimol/B1: 2.69461
• Sterimol/B2: 5.28255
• Sterimol/B3: 5.47158
• Sterimol/B4: 10.0071
• Sterimol/L: 21.7516

Surface and Volume Properties

• Accessible surface: 858.771
• Positive charged surface: 547.053
• Negative charged surface: 311.718
• Volume: 507.25
• Hydrophobic surface: 574.298
• Hydrophilic surface: 284.473

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 2
• Oprea's lead like rule: 0