MMsINC Database Search


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MMsINC code: MMs03740006

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)CC)C

InChI:

InChI=1/C22H19N3O2/c1-3-14-4-6-16(7-5-14)20-12-18(19(13-23)21(24)25-20)15-8-10-17(11-9-15)22(26)27-2/h4-12H,3H2,1-2H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4959 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.70224	SlogP: 4.21845	Reactive groups: 0

Topological Properties
Globularity: 0.027751	Sterimol/B1: 2.29509	Sterimol/B2: 2.85886	Sterimol/B3: 4.11158
Sterimol/B4: 8.78399	Sterimol/L: 19.168

Surface and Volume Properties
Accessible surface: 652.742	Positive charged surface: 398.309	Negative charged surface: 243.029	Volume: 352.625
Hydrophobic surface: 451.968	Hydrophilic surface: 200.774

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.