MMsINC Database Search


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MMsINC code: MMs00668496

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-27-18-8-5-9-19(28-2)20(18)22(26)23-15-12-10-14(11-13-15)21-24-16-6-3-4-7-17(16)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)=111.761 kcal/mol

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

Topological Properties
Globularity: 0.0311345	Sterimol/B1: 2.30667	Sterimol/B2: 2.8788	Sterimol/B3: 3.80445
Sterimol/B4: 9.3705	Sterimol/L: 20.1279

Surface and Volume Properties
Accessible surface: 662.362	Positive charged surface: 435.339	Negative charged surface: 227.023	Volume: 353.75
Hydrophobic surface: 580.98	Hydrophilic surface: 81.382

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.