MMsINC Database Search


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MMsINC code: MMs02000855

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(CCC)c1c2c(ccc1)C(=O)N(CC2)Cc1ccccc1

InChI:

InChI=1/C19H21NO2/c1-2-13-22-18-10-6-9-17-16(18)11-12-20(19(17)21)14-15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6236 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.95615	SlogP: 3.94027	Reactive groups: 0

Topological Properties
Globularity: 0.0618437	Sterimol/B1: 3.06519	Sterimol/B2: 3.28706	Sterimol/B3: 4.34109
Sterimol/B4: 6.41566	Sterimol/L: 17.0895

Surface and Volume Properties
Accessible surface: 564.046	Positive charged surface: 377.444	Negative charged surface: 186.603	Volume: 304.875
Hydrophobic surface: 508.221	Hydrophilic surface: 55.825

Pharmacophoric Properties
Hydrogen bond donors: 0	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.