MMsINC Database Search


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MMsINC code: MMs00140141

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1cccc1CNC(=O)Cn1cc(c2c1cccc2)C(=O)C1CC1

InChI:

InChI=1/C19H18N2O3/c22-18(20-10-14-4-3-9-24-14)12-21-11-16(19(23)13-7-8-13)15-5-1-2-6-17(15)21/h1-6,9,11,13H,7-8,10,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.665 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.8746	SlogP: 3.6762	Reactive groups: 0

Topological Properties
Globularity: 0.0384234	Sterimol/B1: 2.61232	Sterimol/B2: 2.85734	Sterimol/B3: 3.64287
Sterimol/B4: 9.18594	Sterimol/L: 17.5578

Surface and Volume Properties
Accessible surface: 605.581	Positive charged surface: 335.543	Negative charged surface: 264.195	Volume: 313.875
Hydrophobic surface: 467.168	Hydrophilic surface: 138.413

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.