MMsINC Database Search


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MMsINC code: MMs02598977

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(c1cc(nc2c1cc(cc2)C(O)=O)C)c1cc(N(CC)CC)ccc1

InChI:

InChI=1/C21H22N2O3/c1-4-23(5-2)16-7-6-8-17(13-16)26-20-11-14(3)22-19-10-9-15(21(24)25)12-18(19)20/h6-13H,4-5H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6896 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.62075	SlogP: 4.87992	Reactive groups: 0

Topological Properties
Globularity: 0.0823454	Sterimol/B1: 2.89066	Sterimol/B2: 5.24234	Sterimol/B3: 5.32527
Sterimol/B4: 6.31806	Sterimol/L: 16.6494

Surface and Volume Properties
Accessible surface: 629.036	Positive charged surface: 404.468	Negative charged surface: 219.841	Volume: 346.625
Hydrophobic surface: 456.28	Hydrophilic surface: 172.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs02598978
OTAVA-ZINC05510922