MMsINC Database Search


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MMsINC code: MMs00191384

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cccnc3)c(cc1)C)cc(cc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.248 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.20726	SlogP: 5.06736	Reactive groups: 0

Topological Properties
Globularity: 0.0100365	Sterimol/B1: 2.56055	Sterimol/B2: 2.59577	Sterimol/B3: 2.73755
Sterimol/B4: 9.4731	Sterimol/L: 17.6765

Surface and Volume Properties
Accessible surface: 644.797	Positive charged surface: 405.289	Negative charged surface: 239.509	Volume: 348
Hydrophobic surface: 564.205	Hydrophilic surface: 80.592

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.