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MMsINC code: MMs01695593

Type: Tautomer
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C(=O)c1cccnc1N1CCCC1)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H23N3O3/c1-14-7-8-16(12-15(14)2)22-18(24)13-26-20(25)17-6-5-9-21-19(17)23-10-3-4-11-23/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.322 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.24379	SlogP: 3.09414	Reactive groups: 0

Topological Properties
Globularity: 0.0277884	Sterimol/B1: 3.0233	Sterimol/B2: 3.73158	Sterimol/B3: 4.79699
Sterimol/B4: 5.50806	Sterimol/L: 19.1531

Surface and Volume Properties
Accessible surface: 653.96	Positive charged surface: 462.25	Negative charged surface: 191.71	Volume: 346.875
Hydrophobic surface: 562.43	Hydrophilic surface: 91.53

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

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Parent related molecule:

MMs01695592
ENAMINE-ZINC06784417