MMsINC Database Search


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MMsINC code: MMs03837609

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

Oc1c(cc(cc1C)\C=N/c1ccc(cc1)C(CC)C)C

InChI:

InChI=1/C19H23NO/c1-5-13(2)17-6-8-18(9-7-17)20-12-16-10-14(3)19(21)15(4)11-16/h6-13,21H,5H2,1-4H3/b20-12-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.848 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.28819	SlogP: 5.27314	Reactive groups: 0

Topological Properties
Globularity: 0.110621	Sterimol/B1: 2.61984	Sterimol/B2: 3.81531	Sterimol/B3: 4.55972
Sterimol/B4: 5.8456	Sterimol/L: 15.3066

Surface and Volume Properties
Accessible surface: 525.421	Positive charged surface: 352.533	Negative charged surface: 172.888	Volume: 302.75
Hydrophobic surface: 416.588	Hydrophilic surface: 108.833

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

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Ions/Tautomers related molecules: no related molecules available.