MMsINC Database Search


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MMsINC code: MMs02890632

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O1c2c(cccc2-c2ccccc2)C(=O)C=C1N1CCNCC1

InChI:

InChI=1/C19H18N2O2/c22-17-13-18(21-11-9-20-10-12-21)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13,20H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.605 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.0766	SlogP: 2.6753	Reactive groups: 1

Topological Properties
Globularity: 0.0756108	Sterimol/B1: 2.56454	Sterimol/B2: 3.20206	Sterimol/B3: 3.26525
Sterimol/B4: 10.0633	Sterimol/L: 12.7572

Surface and Volume Properties
Accessible surface: 528.828	Positive charged surface: 347.173	Negative charged surface: 177.471	Volume: 298.75
Hydrophobic surface: 445.59	Hydrophilic surface: 83.238

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

MMs02890633
PUBCHEM-ZINC02507616