MMsINC Database Search


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MMsINC code: MMs03739981

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccccc1-c1c(-c2ccc(cc2)CC)c(C#N)c(nc1C)N

InChI:

InChI=1/C22H21N3O/c1-4-15-9-11-16(12-10-15)21-18(13-23)22(24)25-14(2)20(21)17-7-5-6-8-19(17)26-3/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)=96.8671 kcal/mol

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

Topological Properties
Globularity: 0.231073	Sterimol/B1: 4.2387	Sterimol/B2: 5.53703	Sterimol/B3: 5.93676
Sterimol/B4: 6.57161	Sterimol/L: 14.2384

Surface and Volume Properties
Accessible surface: 596.034	Positive charged surface: 401.706	Negative charged surface: 193.252	Volume: 351.125
Hydrophobic surface: 436.94	Hydrophilic surface: 159.094

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.