MMsINC Database Search


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MMsINC code: MMs00718476

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H22N2O/c1-19(2,3)15-8-10-16(11-9-15)22-13-12-21-14-20-17-6-4-5-7-18(17)21/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3962 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -5.56289	SlogP: 4.6792	Reactive groups: 0

Topological Properties
Globularity: 0.0704436	Sterimol/B1: 2.48116	Sterimol/B2: 3.26546	Sterimol/B3: 4.79816
Sterimol/B4: 5.39791	Sterimol/L: 16.8376

Surface and Volume Properties
Accessible surface: 579.452	Positive charged surface: 373.399	Negative charged surface: 206.053	Volume: 306.875
Hydrophobic surface: 491.534	Hydrophilic surface: 87.918

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.