MMsINC Database Search


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MMsINC code: MMs00515689

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)CNc1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C23H23N3O/c1-17-25-22-14-20(24-15-18-8-11-21(27-2)12-9-18)10-13-23(22)26(17)16-19-6-4-3-5-7-19/h3-14,24H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5817 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -5.07352	SlogP: 5.54652	Reactive groups: 0

Topological Properties
Globularity: 0.0511984	Sterimol/B1: 2.50114	Sterimol/B2: 2.63023	Sterimol/B3: 4.70312
Sterimol/B4: 8.16753	Sterimol/L: 20.1979

Surface and Volume Properties
Accessible surface: 655.162	Positive charged surface: 416.541	Negative charged surface: 238.621	Volume: 367.25
Hydrophobic surface: 590.227	Hydrophilic surface: 64.935

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.