ASINEX-ZINC04386914

MMsINC code: MMs00331628

• Type: Neutral
• Formula: C₂₄H₂₅N₃O₃
• SMILES: Oc1ccc(cc1)C1C2C(N=C(C)C1C(=O)Nc1ncc(cc1)C)=CC(CC2=O)C
• InChI: InChI=1/C24H25N3O3/c1-13-4-9-20(25-12-13)27-24(30)21-15(3)26-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(28)8-6-16/h4-10,12,14,21-23,28H,11H2,1-3H3,(H,25,27,30)/t14-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=101.346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.482 g/mol
• logS: -3.56844
• SlogP: 4.01762
• Reactive groups: 0

Topological Properties

• Globularity: 0.124456
• Sterimol/B1: 3.89908
• Sterimol/B2: 3.9591
• Sterimol/B3: 5.12832
• Sterimol/B4: 6.20919
• Sterimol/L: 17.4192

Surface and Volume Properties

• Accessible surface: 655.399
• Positive charged surface: 428.699
• Negative charged surface: 226.7
• Volume: 386.125
• Hydrophobic surface: 494.715
• Hydrophilic surface: 160.684

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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