MMsINC Database Search


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MMsINC code: MMs01286096

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C19H18N2O2/c1-2-13-20-19(23)17(14-15-9-5-3-6-10-15)21-18(22)16-11-7-4-8-12-16/h2-12,14H,1,13H2,(H,20,23)(H,21,22)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9134 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.53908	SlogP: 2.7597	Reactive groups: 0

Topological Properties
Globularity: 0.0720854	Sterimol/B1: 2.97445	Sterimol/B2: 3.81729	Sterimol/B3: 4.71874
Sterimol/B4: 7.73156	Sterimol/L: 15.3257

Surface and Volume Properties
Accessible surface: 569.894	Positive charged surface: 313.26	Negative charged surface: 256.634	Volume: 309.625
Hydrophobic surface: 453.203	Hydrophilic surface: 116.691

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.