NCID-ZINC04403888

MMsINC code: MMs02384960

• Type: Neutral
• Formula: C₂₂H₂₉N₇O₅
• SMILES: O1C(CO)C(NC(=O)C(N)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1
• InChI: InChI=1/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15-,16+,18+,22+/m0/s1

Potential Energy
Epot(MMFF94)=205.078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.518 g/mol
• logS: -3.11543
• SlogP: -0.69823
• Reactive groups: 0

Topological Properties

• Globularity: 0.0353985
• Sterimol/B1: 3.6106
• Sterimol/B2: 4.67329
• Sterimol/B3: 4.79544
• Sterimol/B4: 5.13511
• Sterimol/L: 23.5686

Surface and Volume Properties

• Accessible surface: 746.678
• Positive charged surface: 581.569
• Negative charged surface: 165.11
• Volume: 432.125
• Hydrophobic surface: 488.938
• Hydrophilic surface: 257.74

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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