MMsINC Database Search


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MMsINC code: MMs03739979

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1c(-c2ccc(cc2)CC)c(C#N)c(nc1C)N

InChI:

InChI=1/C22H21N3O/c1-4-15-5-7-17(8-6-15)21-19(13-23)22(24)25-14(2)20(21)16-9-11-18(26-3)12-10-16/h5-12H,4H2,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2154 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.71548	SlogP: 4.74887	Reactive groups: 0

Topological Properties
Globularity: 0.129457	Sterimol/B1: 3.30144	Sterimol/B2: 4.03518	Sterimol/B3: 5.38776
Sterimol/B4: 9.32361	Sterimol/L: 14.7287

Surface and Volume Properties
Accessible surface: 604.773	Positive charged surface: 422.023	Negative charged surface: 181.523	Volume: 348.125
Hydrophobic surface: 437.358	Hydrophilic surface: 167.415

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.