MMsINC Database Search


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MMsINC code: MMs01226692

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CCC(=O)Nc2cc(ccc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O3/c1-12-7-8-13(2)16(11-12)20-17(22)9-10-21-18(23)14-5-3-4-6-15(14)19(21)24/h3-8,11H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6713 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.44747	SlogP: 2.92824	Reactive groups: 0

Topological Properties
Globularity: 0.0390736	Sterimol/B1: 2.14277	Sterimol/B2: 3.75507	Sterimol/B3: 3.89058
Sterimol/B4: 7.64243	Sterimol/L: 18.1141

Surface and Volume Properties
Accessible surface: 585.979	Positive charged surface: 341.868	Negative charged surface: 244.111	Volume: 311.375
Hydrophobic surface: 478.96	Hydrophilic surface: 107.019

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