MMsINC Database Search


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MMsINC code: MMs00962011

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O=C1N(C(Nc2ccccc2C(OCC)=O)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C23H21N3O3/c1-3-29-23(28)18-10-6-7-11-19(18)25-21-16-8-4-5-9-17(16)22(27)26(21)20-14-15(2)12-13-24-20/h4-14,21,25H,3H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.849 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.07879	SlogP: 4.43332	Reactive groups: 0

Topological Properties
Globularity: 0.332606	Sterimol/B1: 2.17797	Sterimol/B2: 3.38158	Sterimol/B3: 7.1019
Sterimol/B4: 9.87341	Sterimol/L: 14.4694

Surface and Volume Properties
Accessible surface: 638.551	Positive charged surface: 406.741	Negative charged surface: 231.809	Volume: 371.25
Hydrophobic surface: 531.948	Hydrophilic surface: 106.603

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.