MMsINC Database Search


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MMsINC code: MMs02009013

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-27-17-11-15(12-18(13-17)28-2)22(26)23-16-7-5-6-14(10-16)21-24-19-8-3-4-9-20(19)25-21/h3-13H,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.392 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.56099	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0199351	Sterimol/B1: 2.08543	Sterimol/B2: 2.53509	Sterimol/B3: 4.14617
Sterimol/B4: 9.41823	Sterimol/L: 19.2284

Surface and Volume Properties
Accessible surface: 659.808	Positive charged surface: 427.578	Negative charged surface: 232.23	Volume: 354.625
Hydrophobic surface: 566.426	Hydrophilic surface: 93.382

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.