MMsINC Database Search


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MMsINC code: MMs02677085

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

OCC(NC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H18N2O2/c22-13-18(15-8-2-1-3-9-15)21-19(23)20-17-12-6-10-14-7-4-5-11-16(14)17/h1-12,18,22H,13H2,(H2,20,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4579 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.87143	SlogP: 3.7904	Reactive groups: 0

Topological Properties
Globularity: 0.0666804	Sterimol/B1: 2.097	Sterimol/B2: 4.17328	Sterimol/B3: 5.80529
Sterimol/B4: 5.84861	Sterimol/L: 16.6937

Surface and Volume Properties
Accessible surface: 565.226	Positive charged surface: 333.571	Negative charged surface: 221.198	Volume: 302.5
Hydrophobic surface: 480.427	Hydrophilic surface: 84.799

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.