MMsINC Database Search


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MMsINC code: MMs01152873

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=CC=C2)c1Nc1c(cccc1C)C

InChI:

InChI=1/C23H23N3O2/c1-15-8-7-9-16(2)21(15)25-23-22(24-20-10-5-6-13-26(20)23)18-14-17(27-3)11-12-19(18)28-4/h5-14,25H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.36418	SlogP: 5.42524	Reactive groups: 0

Topological Properties
Globularity: 0.148432	Sterimol/B1: 2.02091	Sterimol/B2: 4.32999	Sterimol/B3: 6.72987
Sterimol/B4: 8.19516	Sterimol/L: 13.0545

Surface and Volume Properties
Accessible surface: 628.862	Positive charged surface: 423.886	Negative charged surface: 204.976	Volume: 370.375
Hydrophobic surface: 602.808	Hydrophilic surface: 26.054

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.