MMsINC Database Search


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MMsINC code: MMs01032860

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CNCCc1ccccc1

InChI:

InChI=1/C18H18N2O2/c21-18(22)17-15(14-8-4-5-9-16(14)20-17)12-19-11-10-13-6-2-1-3-7-13/h1-9,19-20H,10-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2906 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.36697	SlogP: 3.46477	Reactive groups: 0

Topological Properties
Globularity: 0.0293405	Sterimol/B1: 2.8305	Sterimol/B2: 3.37878	Sterimol/B3: 4.87665
Sterimol/B4: 6.67866	Sterimol/L: 16.8096

Surface and Volume Properties
Accessible surface: 560.92	Positive charged surface: 332.262	Negative charged surface: 223.599	Volume: 292.5
Hydrophobic surface: 430.231	Hydrophilic surface: 130.689

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.