MMsINC Database Search


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MMsINC code: MMs00376638

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1cc(nc(N)c1C#N)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H21N3O2/c1-13-5-6-16(9-14(13)2)19-11-17(18(12-23)22(24)25-19)15-7-8-20(26-3)21(10-15)27-4/h5-11H,1-4H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.224 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.37997	SlogP: 4.50352	Reactive groups: 0

Topological Properties
Globularity: 0.0503083	Sterimol/B1: 3.1656	Sterimol/B2: 3.61583	Sterimol/B3: 3.77508
Sterimol/B4: 8.12417	Sterimol/L: 17.1633

Surface and Volume Properties
Accessible surface: 639.5	Positive charged surface: 423.907	Negative charged surface: 206.694	Volume: 358.375
Hydrophobic surface: 490.433	Hydrophilic surface: 149.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.