MMsINC Database Search


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MMsINC code: MMs02753080

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)\C=N\c1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C23H21N3O/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/h3-15H,16H2,1-2H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9609 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.4339	SlogP: 5.41862	Reactive groups: 0

Topological Properties
Globularity: 0.0549566	Sterimol/B1: 2.5516	Sterimol/B2: 3.41047	Sterimol/B3: 4.33638
Sterimol/B4: 8.30154	Sterimol/L: 20.4093

Surface and Volume Properties
Accessible surface: 653.05	Positive charged surface: 406.775	Negative charged surface: 246.276	Volume: 360.5
Hydrophobic surface: 589.184	Hydrophilic surface: 63.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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.