MMsINC Database Search


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MMsINC code: MMs01625492

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O=C1N(CCC(=O)NCc2ccc(cc2)C)C(=O)C2C1CC=CC2

InChI:

InChI=1/C19H22N2O3/c1-13-6-8-14(9-7-13)12-20-17(22)10-11-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8637 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.42104	SlogP: 2.21892	Reactive groups: 0

Topological Properties
Globularity: 0.0646468	Sterimol/B1: 3.03209	Sterimol/B2: 3.94908	Sterimol/B3: 3.97244
Sterimol/B4: 6.58468	Sterimol/L: 18.2561

Surface and Volume Properties
Accessible surface: 604.908	Positive charged surface: 382.758	Negative charged surface: 222.15	Volume: 320.5
Hydrophobic surface: 453.514	Hydrophilic surface: 151.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.