MMsINC Database Search


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MMsINC code: MMs00748933

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CCNC(=O)c1nc2c(cc1)cccc2)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1084 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.27766	SlogP: 3.35202	Reactive groups: 0

Topological Properties
Globularity: 0.0731479	Sterimol/B1: 2.26222	Sterimol/B2: 3.96711	Sterimol/B3: 5.84777
Sterimol/B4: 6.49632	Sterimol/L: 16.4024

Surface and Volume Properties
Accessible surface: 590.528	Positive charged surface: 355.319	Negative charged surface: 230.282	Volume: 303
Hydrophobic surface: 524.516	Hydrophilic surface: 66.012

Pharmacophoric Properties
Hydrogen bond donors: 1	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.