MMsINC Database Search


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MMsINC code: MMs01129603

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(C=CC(=C2)C)c1Nc1c(cccc1C)C

InChI:

InChI=1/C23H21N3O2/c1-14-9-10-26-20(11-14)24-22(17-7-8-18-19(12-17)28-13-27-18)23(26)25-21-15(2)5-4-6-16(21)3/h4-12,25H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.407 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.54892	SlogP: 5.52684	Reactive groups: 0

Topological Properties
Globularity: 0.145687	Sterimol/B1: 2.19054	Sterimol/B2: 3.83026	Sterimol/B3: 5.19753
Sterimol/B4: 9.57072	Sterimol/L: 15.8291

Surface and Volume Properties
Accessible surface: 615.769	Positive charged surface: 380.898	Negative charged surface: 234.871	Volume: 362.5
Hydrophobic surface: 543.946	Hydrophilic surface: 71.823

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: 0

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Ions/Tautomers related molecules: no related molecules available.