MMsINC Database Search


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MMsINC code: MMs02711019

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1)\C=N\NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-25-20-9-5-6-16(14-20)15-22-23-21(24)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h2-15H,1H3,(H,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.61 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -6.01491	SlogP: 4.1261	Reactive groups: 0

Topological Properties
Globularity: 0.00105947	Sterimol/B1: 2.37453	Sterimol/B2: 2.37459	Sterimol/B3: 3.13212
Sterimol/B4: 5.60468	Sterimol/L: 22.1719

Surface and Volume Properties
Accessible surface: 625.323	Positive charged surface: 353.777	Negative charged surface: 259.617	Volume: 332
Hydrophobic surface: 540.709	Hydrophilic surface: 84.614

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.