MMsINC Database Search


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MMsINC code: MMs00970570

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

o1cccc1CNC(=O)C(N1Cc2c(cccc2)C1=O)C(CC)C

InChI:

InChI=1/C19H22N2O3/c1-3-13(2)17(18(22)20-11-15-8-6-10-24-15)21-12-14-7-4-5-9-16(14)19(21)23/h4-10,13,17H,3,11-12H2,1-2H3,(H,20,22)/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.396 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.48543	SlogP: 3.4993	Reactive groups: 0

Topological Properties
Globularity: 0.0881158	Sterimol/B1: 2.74833	Sterimol/B2: 3.68535	Sterimol/B3: 4.16994
Sterimol/B4: 6.54739	Sterimol/L: 17.3109

Surface and Volume Properties
Accessible surface: 572.652	Positive charged surface: 339.591	Negative charged surface: 233.061	Volume: 319.75
Hydrophobic surface: 474.632	Hydrophilic surface: 98.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.