MMsINC Database Search


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MMsINC code: MMs01881614

Type: Tautomer
Formula: C₂₁H₂₃N₃O₃

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(CCN(C)C)C1=O)c1ncccc1

InChI:

InChI=1/C21H23N3O3/c1-14-7-9-15(10-8-14)19(25)17-18(16-6-4-5-11-22-16)24(13-12-23(2)3)21(27)20(17)26/h4-11,18,26H,12-13H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3705 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.12919	SlogP: 2.62542	Reactive groups: 1

Topological Properties
Globularity: 0.192339	Sterimol/B1: 2.50315	Sterimol/B2: 3.38953	Sterimol/B3: 6.91961
Sterimol/B4: 9.36107	Sterimol/L: 15.9715

Surface and Volume Properties
Accessible surface: 643.698	Positive charged surface: 437.764	Negative charged surface: 205.934	Volume: 362.125
Hydrophobic surface: 532.308	Hydrophilic surface: 111.39

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

search links for this molecule:

Parent related molecule:

MMs01881612
IBS-ZINC04137420