MMsINC Database Search


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MMsINC code: MMs01811693

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(\N=C\2/c3c4N(CCCc4ccc3)C/2=O)ccc1OC

InChI:

InChI=1/C19H18N2O3/c1-23-15-9-8-13(11-16(15)24-2)20-17-14-7-3-5-12-6-4-10-21(18(12)14)19(17)22/h3,5,7-9,11H,4,6,10H2,1-2H3/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.912 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.33976	SlogP: 3.11737	Reactive groups: 0

Topological Properties
Globularity: 0.0969306	Sterimol/B1: 2.10086	Sterimol/B2: 3.14289	Sterimol/B3: 4.17986
Sterimol/B4: 7.33413	Sterimol/L: 15.14

Surface and Volume Properties
Accessible surface: 557.788	Positive charged surface: 411.94	Negative charged surface: 145.848	Volume: 304
Hydrophobic surface: 475.611	Hydrophilic surface: 82.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.