MMsINC Database Search


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MMsINC code: MMs01670175

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1cccc(C)c1C)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C23H19N3O/c1-15-6-5-9-20(16(15)2)26-23(27)19-14-22(17-10-12-24-13-11-17)25-21-8-4-3-7-18(19)21/h3-14H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.264 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.71484	SlogP: 5.16594	Reactive groups: 0

Topological Properties
Globularity: 0.025032	Sterimol/B1: 2.56224	Sterimol/B2: 3.66428	Sterimol/B3: 5.23472
Sterimol/B4: 8.24559	Sterimol/L: 16.2132

Surface and Volume Properties
Accessible surface: 608.652	Positive charged surface: 366.302	Negative charged surface: 232.038	Volume: 349.25
Hydrophobic surface: 553.798	Hydrophilic surface: 54.854

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.