MMsINC Database Search


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MMsINC code: MMs00416199

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C(=O)c1ccccc1C)CCNc1nc2c(cc1C#N)c(cc(c2)C)C

InChI:

InChI=1/C22H21N3O2/c1-14-10-16(3)19-12-17(13-23)21(25-20(19)11-14)24-8-9-27-22(26)18-7-5-4-6-15(18)2/h4-7,10-12H,8-9H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.988 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.0299	SlogP: 4.30064	Reactive groups: 0

Topological Properties
Globularity: 0.0656755	Sterimol/B1: 3.17039	Sterimol/B2: 3.54594	Sterimol/B3: 5.45223
Sterimol/B4: 5.74878	Sterimol/L: 18.4011

Surface and Volume Properties
Accessible surface: 662.582	Positive charged surface: 407.93	Negative charged surface: 249.993	Volume: 356.875
Hydrophobic surface: 535.678	Hydrophilic surface: 126.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.