MMsINC Database Search


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MMsINC code: MMs00967041

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1ccc(OC)cc1NC1N(c2ccccc2C)C(=O)c2c1cccc2

InChI:

InChI=1/C23H22N2O3/c1-15-8-4-7-11-20(15)25-22(17-9-5-6-10-18(17)23(25)26)24-19-14-16(27-2)12-13-21(19)28-3/h4-14,22,24H,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.087 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.10404	SlogP: 4.87882	Reactive groups: 0

Topological Properties
Globularity: 0.287809	Sterimol/B1: 3.09496	Sterimol/B2: 3.51958	Sterimol/B3: 6.23853
Sterimol/B4: 9.20188	Sterimol/L: 14.5006

Surface and Volume Properties
Accessible surface: 631.834	Positive charged surface: 420.913	Negative charged surface: 210.921	Volume: 367.125
Hydrophobic surface: 577.528	Hydrophilic surface: 54.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.