MMsINC Database Search


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MMsINC code: MMs02708045

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(CC)c1ccc2c(cccc2)c1\C=C\1/c2c(N(C)C/1=O)cccc2

InChI:

InChI=1/C22H19NO2/c1-3-25-21-13-12-15-8-4-5-9-16(15)18(21)14-19-17-10-6-7-11-20(17)23(2)22(19)24/h4-14H,3H2,1-2H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.623 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -6.14216	SlogP: 4.7555	Reactive groups: 0

Topological Properties
Globularity: 0.225266	Sterimol/B1: 2.55622	Sterimol/B2: 2.87647	Sterimol/B3: 6.50564
Sterimol/B4: 8.72595	Sterimol/L: 14.0963

Surface and Volume Properties
Accessible surface: 572.164	Positive charged surface: 358.296	Negative charged surface: 205.032	Volume: 331
Hydrophobic surface: 507.628	Hydrophilic surface: 64.536

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.