MMsINC Database Search


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MMsINC code: MMs00591398

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C19H18N2O3/c1-3-12(2)20-17(22)13-8-10-14(11-9-13)21-18(23)15-6-4-5-7-16(15)19(21)24/h4-12H,3H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7496 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.76091	SlogP: 3.0155	Reactive groups: 0

Topological Properties
Globularity: 0.0316612	Sterimol/B1: 2.21935	Sterimol/B2: 2.68502	Sterimol/B3: 5.30159
Sterimol/B4: 5.86879	Sterimol/L: 18.2769

Surface and Volume Properties
Accessible surface: 571.54	Positive charged surface: 327.052	Negative charged surface: 244.489	Volume: 306.25
Hydrophobic surface: 428.87	Hydrophilic surface: 142.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.