NCID-ZINC03870539

MMsINC code: MMs02381349

• Type: Neutral
• Formula: C₂₄H₂₃N₅O₆
• SMILES: O=C1N=C(Nc2c1cc(cc2)CN(CC#C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=80.5533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.477 g/mol
• logS: -4.97412
• SlogP: 1.52101
• Reactive groups: 0

Topological Properties

• Globularity: 0.0449409
• Sterimol/B1: 2.47039
• Sterimol/B2: 3.4352
• Sterimol/B3: 4.0004
• Sterimol/B4: 12.8045
• Sterimol/L: 18.6561

Surface and Volume Properties

• Accessible surface: 774.245
• Positive charged surface: 435.658
• Negative charged surface: 338.587
• Volume: 430.75
• Hydrophobic surface: 365.348
• Hydrophilic surface: 408.897

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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