MMsINC Database Search


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MMsINC code: MMs00805258

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H20N2O2/c1-13-3-5-14(6-4-13)19(22)20-10-9-15-12-21-18-8-7-16(23-2)11-17(15)18/h3-8,11-12,21H,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)=65.288 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.17458	SlogP: 3.45739	Reactive groups: 0

Topological Properties
Globularity: 0.0435841	Sterimol/B1: 3.08009	Sterimol/B2: 4.60495	Sterimol/B3: 4.91306
Sterimol/B4: 6.18436	Sterimol/L: 17.994

Surface and Volume Properties
Accessible surface: 592.587	Positive charged surface: 380.734	Negative charged surface: 207.58	Volume: 311
Hydrophobic surface: 493.318	Hydrophilic surface: 99.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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.