MMsINC Database Search


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MMsINC code: MMs02467063

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

O1c2c(cccc2)C(Nc2ccc(cc2)C)C=C1c1ccccc1

InChI:

InChI=1/C22H19NO/c1-16-11-13-18(14-12-16)23-20-15-22(17-7-3-2-4-8-17)24-21-10-6-5-9-19(20)21/h2-15,20,23H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7428 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -6.28186	SlogP: 5.67722	Reactive groups: 0

Topological Properties
Globularity: 0.0530014	Sterimol/B1: 3.09589	Sterimol/B2: 4.05193	Sterimol/B3: 4.8201
Sterimol/B4: 8.57438	Sterimol/L: 15.7281

Surface and Volume Properties
Accessible surface: 583.433	Positive charged surface: 329.532	Negative charged surface: 253.901	Volume: 322
Hydrophobic surface: 565.318	Hydrophilic surface: 18.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.