MMsINC Database Search


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MMsINC code: MMs02629851

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(C(=O)c1ccc(cc1)\C=N\c1ccc(cc1)Cc1ccncc1)C

InChI:

InChI=1/C21H18N2O2/c1-25-21(24)19-6-2-18(3-7-19)15-23-20-8-4-16(5-9-20)14-17-10-12-22-13-11-17/h2-13,15H,14H2,1H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0141 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.54959	SlogP: 4.20957	Reactive groups: 0

Topological Properties
Globularity: 0.0392714	Sterimol/B1: 3.1075	Sterimol/B2: 4.08643	Sterimol/B3: 4.26853
Sterimol/B4: 5.68848	Sterimol/L: 19.8796

Surface and Volume Properties
Accessible surface: 624.564	Positive charged surface: 430.471	Negative charged surface: 194.093	Volume: 332.875
Hydrophobic surface: 549.939	Hydrophilic surface: 74.625

Pharmacophoric Properties
Hydrogen bond donors: 0	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.