MMsINC Database Search


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MMsINC code: MMs02343329

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(=O)c1ccc(NCc2cc3c(nc2)cccc3)cc1)CC

InChI:

InChI=1/C19H18N2O2/c1-2-23-19(22)15-7-9-17(10-8-15)20-12-14-11-16-5-3-4-6-18(16)21-13-14/h3-11,13,20H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3126 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.24672	SlogP: 4.29	Reactive groups: 0

Topological Properties
Globularity: 0.0410115	Sterimol/B1: 2.1185	Sterimol/B2: 3.9429	Sterimol/B3: 4.27001
Sterimol/B4: 5.86952	Sterimol/L: 20.5945

Surface and Volume Properties
Accessible surface: 591.481	Positive charged surface: 371.939	Negative charged surface: 214.134	Volume: 304.625
Hydrophobic surface: 491.393	Hydrophilic surface: 100.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.