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MMsINC code: MMs01343284

Type: Tautomer
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1c(cc(cc1C)C)C)c1ncccc1

InChI:

InChI=1/C24H21N3O2/c1-15-12-16(2)22(17(3)13-15)26-14-20-18-8-4-5-9-19(18)23(28)27(24(20)29)21-10-6-7-11-25-21/h4-14,26H,1-3H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.468 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.47953	SlogP: 4.64686	Reactive groups: 0

Topological Properties
Globularity: 0.116709	Sterimol/B1: 3.1542	Sterimol/B2: 4.30093	Sterimol/B3: 5.14695
Sterimol/B4: 8.58028	Sterimol/L: 17.7676

Surface and Volume Properties
Accessible surface: 657.986	Positive charged surface: 379.284	Negative charged surface: 278.702	Volume: 373.75
Hydrophobic surface: 584.785	Hydrophilic surface: 73.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01343283
ENAMINE-ZINC03272342