MMsINC Database Search


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MMsINC code: MMs02298378

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

Oc1cc(C)c(\N=C\C=C\c2ccccc2)cc1C(C)C

InChI:

InChI=1/C19H21NO/c1-14(2)17-13-18(15(3)12-19(17)21)20-11-7-10-16-8-5-4-6-9-16/h4-14,21H,1-3H3/b10-7+,20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3297 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.80487	SlogP: 5.23972	Reactive groups: 0

Topological Properties
Globularity: 0.0496885	Sterimol/B1: 2.27222	Sterimol/B2: 3.02864	Sterimol/B3: 4.09842
Sterimol/B4: 8.58596	Sterimol/L: 16.9831

Surface and Volume Properties
Accessible surface: 574.506	Positive charged surface: 353.035	Negative charged surface: 221.472	Volume: 304.5
Hydrophobic surface: 476.929	Hydrophilic surface: 97.577

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.