MMsINC Database Search


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MMsINC code: MMs01494651

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCc2ccc(cc2)C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8648 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.12775	SlogP: 4.15484	Reactive groups: 0

Topological Properties
Globularity: 0.0707439	Sterimol/B1: 2.31763	Sterimol/B2: 4.87201	Sterimol/B3: 5.00268
Sterimol/B4: 7.53644	Sterimol/L: 15.5098

Surface and Volume Properties
Accessible surface: 575.64	Positive charged surface: 299.694	Negative charged surface: 275.945	Volume: 305.375
Hydrophobic surface: 504.157	Hydrophilic surface: 71.483

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.