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MMsINC code: MMs01286342

Type: Tautomer
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC(C)c1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C21H23N3O3/c1-5-12-24-17-9-7-6-8-16(17)23-20(24)14(2)22-21(25)15-10-11-18(26-3)19(13-15)27-4/h5-11,13-14H,1,12H2,2-4H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.396 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.36864	SlogP: 4.0924	Reactive groups: 0

Topological Properties
Globularity: 0.0943966	Sterimol/B1: 1.97461	Sterimol/B2: 3.6775	Sterimol/B3: 6.6152
Sterimol/B4: 7.70636	Sterimol/L: 16.9667

Surface and Volume Properties
Accessible surface: 659.307	Positive charged surface: 437.112	Negative charged surface: 222.195	Volume: 361.5
Hydrophobic surface: 520.353	Hydrophilic surface: 138.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01286341
ENAMINE-ZINC02721385