MMsINC Database Search


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MMsINC code: MMs00093596

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(=O)CCn1cnc(c1-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C19H18N2O2/c1-23-17(22)12-13-21-14-20-18(15-8-4-2-5-9-15)19(21)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1163 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.96356	SlogP: 4.0466	Reactive groups: 1

Topological Properties
Globularity: 0.0885689	Sterimol/B1: 2.46378	Sterimol/B2: 4.67526	Sterimol/B3: 5.04299
Sterimol/B4: 6.15139	Sterimol/L: 16.3642

Surface and Volume Properties
Accessible surface: 561.697	Positive charged surface: 377.28	Negative charged surface: 184.416	Volume: 308.625
Hydrophobic surface: 504.486	Hydrophilic surface: 57.211

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.