MMsINC Database Search


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MMsINC code: MMs00946182

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1cc(NC(=O)c2c3c(cccc3)c(nc2)Nc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C24H21N3O3/c1-29-18-12-10-16(11-13-18)26-23-21-9-4-3-8-20(21)22(15-25-23)24(28)27-17-6-5-7-19(14-17)30-2/h3-15H,1-2H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.107 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.00695	SlogP: 5.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0176371	Sterimol/B1: 2.21789	Sterimol/B2: 2.54627	Sterimol/B3: 3.60134
Sterimol/B4: 11.0527	Sterimol/L: 19.4963

Surface and Volume Properties
Accessible surface: 693.087	Positive charged surface: 455.83	Negative charged surface: 225.052	Volume: 381.25
Hydrophobic surface: 622.247	Hydrophilic surface: 70.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.