MMsINC Database Search


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MMsINC code: MMs03478082

Type: Tautomer
Formula: C₂₀H₂₁N₃O₄

SMILES:

Oc1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C20H21N3O4/c1-22(2)10-11-23-17(14-4-3-5-15(24)12-14)16(19(26)20(23)27)18(25)13-6-8-21-9-7-13/h3-9,12,16-17,24H,10-11H2,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5443 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.03874	SlogP: 1.3958	Reactive groups: 0

Topological Properties
Globularity: 0.175042	Sterimol/B1: 3.50948	Sterimol/B2: 4.5608	Sterimol/B3: 5.18174
Sterimol/B4: 7.50153	Sterimol/L: 15.9528

Surface and Volume Properties
Accessible surface: 579.391	Positive charged surface: 408.325	Negative charged surface: 171.066	Volume: 346.375
Hydrophobic surface: 421.174	Hydrophilic surface: 158.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs03478081
PUBCHEM-ZINC05985965