MMsINC Database Search


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MMsINC code: MMs02587115

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)CC

InChI:

InChI=1/C22H21N3O2/c1-4-14-5-7-15(8-6-14)17-12-20(25-22(24)19(17)13-23)18-11-16(26-2)9-10-21(18)27-3/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)=110.317 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.42127	SlogP: 4.44905	Reactive groups: 0

Topological Properties
Globularity: 0.0247779	Sterimol/B1: 2.50479	Sterimol/B2: 3.93806	Sterimol/B3: 5.83829
Sterimol/B4: 7.11889	Sterimol/L: 17.0908

Surface and Volume Properties
Accessible surface: 638.696	Positive charged surface: 432.786	Negative charged surface: 197.261	Volume: 356.875
Hydrophobic surface: 476.725	Hydrophilic surface: 161.971

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.