IBS-ZINC06427792

MMsINC code: MMs01957453

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₃
• SMILES: OC1=C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCN(C)C)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C24H26N4O3/c1-15-8-10-17(11-9-15)21-19(23(30)24(31)28(21)14-13-26(3)4)22(29)20-16(2)25-18-7-5-6-12-27(18)20/h5-12,21,30H,13-14H2,1-4H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=98.858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.497 g/mol
• logS: -3.93156
• SlogP: 3.23284
• Reactive groups: 1

Topological Properties

• Globularity: 0.0948432
• Sterimol/B1: 2.19317
• Sterimol/B2: 4.01496
• Sterimol/B3: 4.17456
• Sterimol/B4: 9.55862
• Sterimol/L: 18.0658

Surface and Volume Properties

• Accessible surface: 675.304
• Positive charged surface: 450.09
• Negative charged surface: 225.214
• Volume: 404.625
• Hydrophobic surface: 559.903
• Hydrophilic surface: 115.401

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1