MMsINC Database Search


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MMsINC code: MMs03001959

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc2c(cccc2)c1CNc1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H17NO2/c1-13(21)14-6-9-16(10-7-14)20-12-18-17-5-3-2-4-15(17)8-11-19(18)22/h2-11,20,22H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1223 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.77744	SlogP: 4.6265	Reactive groups: 0

Topological Properties
Globularity: 0.0682117	Sterimol/B1: 2.31533	Sterimol/B2: 4.71174	Sterimol/B3: 4.94573
Sterimol/B4: 5.33913	Sterimol/L: 16.4724

Surface and Volume Properties
Accessible surface: 538.486	Positive charged surface: 297.23	Negative charged surface: 231.673	Volume: 291.5
Hydrophobic surface: 442.181	Hydrophilic surface: 96.305

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.