MMsINC Database Search


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MMsINC code: MMs00841981

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1c2c(N(Cc3cc(ccc3)C)C(=O)C1CC)cc(cc2)C

InChI:

InChI=1/C19H21NO2/c1-4-17-19(21)20(12-15-7-5-6-13(2)10-15)16-11-14(3)8-9-18(16)22-17/h5-11,17H,4,12H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3731 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.92492	SlogP: 4.27404	Reactive groups: 0

Topological Properties
Globularity: 0.110846	Sterimol/B1: 2.42896	Sterimol/B2: 3.4781	Sterimol/B3: 3.98286
Sterimol/B4: 9.23784	Sterimol/L: 13.6381

Surface and Volume Properties
Accessible surface: 543.952	Positive charged surface: 339.535	Negative charged surface: 204.417	Volume: 302.875
Hydrophobic surface: 477.57	Hydrophilic surface: 66.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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.