MMsINC Database Search


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MMsINC code: MMs00817105

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

o1cccc1C(=O)Nc1ccc(cc1NC(=O)\C=C/c1ccccc1)C

InChI:

InChI=1/C21H18N2O3/c1-15-9-11-17(23-21(25)19-8-5-13-26-19)18(14-15)22-20(24)12-10-16-6-3-2-4-7-16/h2-14H,1H3,(H,22,24)(H,23,25)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.376 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -6.05617	SlogP: 4.49222	Reactive groups: 0

Topological Properties
Globularity: 0.0460509	Sterimol/B1: 2.29282	Sterimol/B2: 2.49897	Sterimol/B3: 4.58484
Sterimol/B4: 9.48013	Sterimol/L: 17.8481

Surface and Volume Properties
Accessible surface: 621.113	Positive charged surface: 349.326	Negative charged surface: 271.787	Volume: 333.75
Hydrophobic surface: 554.901	Hydrophilic surface: 66.212

Pharmacophoric Properties
Hydrogen bond donors: 2	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.