MMsINC Database Search


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MMsINC code: MMs02749839

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O=C(Nc1ccccc1)c1ccccc1NC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C24H19N3O2/c28-23(25-18-11-2-1-3-12-18)20-14-6-7-15-22(20)27-24(29)26-21-16-8-10-17-9-4-5-13-19(17)21/h1-16H,(H,25,28)(H2,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.232 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -7.09992	SlogP: 5.7361	Reactive groups: 0

Topological Properties
Globularity: 0.0402831	Sterimol/B1: 2.4862	Sterimol/B2: 3.28692	Sterimol/B3: 4.0161
Sterimol/B4: 10.4584	Sterimol/L: 18.1051

Surface and Volume Properties
Accessible surface: 649.708	Positive charged surface: 358.542	Negative charged surface: 283.281	Volume: 368.375
Hydrophobic surface: 583.468	Hydrophilic surface: 66.24

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.