MMsINC Database Search


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MMsINC code: MMs01176291

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O1CC(=Cc2c1cccc2)C(=O)N(Cc1[nH]cnc1)c1ccccc1C

InChI:

InChI=1/C21H19N3O2/c1-15-6-2-4-8-19(15)24(12-18-11-22-14-23-18)21(25)17-10-16-7-3-5-9-20(16)26-13-17/h2-11,14H,12-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.123 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.64902	SlogP: 3.99372	Reactive groups: 0

Topological Properties
Globularity: 0.159451	Sterimol/B1: 2.47379	Sterimol/B2: 4.61117	Sterimol/B3: 5.59164
Sterimol/B4: 6.08376	Sterimol/L: 15.0421

Surface and Volume Properties
Accessible surface: 557.161	Positive charged surface: 360.086	Negative charged surface: 197.075	Volume: 333.75
Hydrophobic surface: 470.031	Hydrophilic surface: 87.13

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.