MMsINC Database Search


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MMsINC code: MMs03864725

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O1c2c(C3N(NC(=C3)c3ccc(cc3)C)C1c1ccncc1)cccc2

InChI:

InChI=1/C22H19N3O/c1-15-6-8-16(9-7-15)19-14-20-18-4-2-3-5-21(18)26-22(25(20)24-19)17-10-12-23-13-11-17/h2-14,20,22,24H,1H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.462 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -4.26842	SlogP: 4.57462	Reactive groups: 0

Topological Properties
Globularity: 0.0600062	Sterimol/B1: 3.26403	Sterimol/B2: 3.96036	Sterimol/B3: 6.57061
Sterimol/B4: 6.78652	Sterimol/L: 15.3115

Surface and Volume Properties
Accessible surface: 597.311	Positive charged surface: 375.636	Negative charged surface: 221.675	Volume: 337.625
Hydrophobic surface: 550.916	Hydrophilic surface: 46.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.