MMsINC Database Search


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MMsINC code: MMs00847458

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(C1)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C19H20N2O2/c22-18(20-13-14-6-2-1-3-7-14)11-10-15-12-19(23)21-17-9-5-4-8-16(15)17/h1-9,15H,10-13H2,(H,20,22)(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3156 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.55148	SlogP: 3.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0483362	Sterimol/B1: 3.30982	Sterimol/B2: 4.03046	Sterimol/B3: 4.46382
Sterimol/B4: 5.04311	Sterimol/L: 18.4798

Surface and Volume Properties
Accessible surface: 582.53	Positive charged surface: 349.568	Negative charged surface: 232.962	Volume: 306.25
Hydrophobic surface: 464.598	Hydrophilic surface: 117.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.