IBS-ZINC05160626

MMsINC code: MMs01925838

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₃
• SMILES: O=C1C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCCN(C)C)C1=O)c1ccccc1
• InChI: InChI=1/C24H26N4O3/c1-16-20(27-14-8-7-12-18(27)25-16)22(29)19-21(17-10-5-4-6-11-17)28(24(31)23(19)30)15-9-13-26(2)3/h4-8,10-12,14,19,21H,9,13,15H2,1-3H3/t19-,21+/m0/s1

Potential Energy
Epot(MMFF94)=77.2983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.497 g/mol
• logS: -3.55775
• SlogP: 2.68772
• Reactive groups: 0

Topological Properties

• Globularity: 0.105614
• Sterimol/B1: 2.526
• Sterimol/B2: 5.62672
• Sterimol/B3: 6.34458
• Sterimol/B4: 7.67849
• Sterimol/L: 17.7544

Surface and Volume Properties

• Accessible surface: 689.687
• Positive charged surface: 445.259
• Negative charged surface: 244.428
• Volume: 409.5
• Hydrophobic surface: 580.784
• Hydrophilic surface: 108.903

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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