MMsINC Database Search


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MMsINC code: MMs03210485

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O1C2=C\C(=N/CC)\C(=CC2=Nc2c1cc(Nc1ccccc1C)cc2)C

InChI:

InChI=1/C22H21N3O/c1-4-23-19-13-22-20(11-15(19)3)25-18-10-9-16(12-21(18)26-22)24-17-8-6-5-7-14(17)2/h5-13,24H,4H2,1-3H3/b23-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.9 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.13705	SlogP: 5.50822	Reactive groups: 0

Topological Properties
Globularity: 0.0259753	Sterimol/B1: 2.55833	Sterimol/B2: 2.89495	Sterimol/B3: 3.51041
Sterimol/B4: 7.41942	Sterimol/L: 18.8169

Surface and Volume Properties
Accessible surface: 634.063	Positive charged surface: 405.678	Negative charged surface: 228.385	Volume: 345.5
Hydrophobic surface: 575.318	Hydrophilic surface: 58.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.