MMsINC Database Search


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MMsINC code: MMs00685290

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)\C=N\c1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H21N3O/c1-17-7-9-19(10-8-17)16-26-22-6-4-3-5-21(22)25-23(26)24-15-18-11-13-20(27-2)14-12-18/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)=79.2891 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -6.51727	SlogP: 5.41862	Reactive groups: 0

Topological Properties
Globularity: 0.0709496	Sterimol/B1: 2.24481	Sterimol/B2: 2.35125	Sterimol/B3: 5.3395
Sterimol/B4: 10.8958	Sterimol/L: 17.3631

Surface and Volume Properties
Accessible surface: 649.154	Positive charged surface: 406.76	Negative charged surface: 242.394	Volume: 362.25
Hydrophobic surface: 582.001	Hydrophilic surface: 67.153

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.