MMsINC Database Search


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MMsINC code: MMs02611324

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1nc2c(cc1)cncc2-c1ccccc1

InChI:

InChI=1/C23H19N3O/c1-16(17-8-4-2-5-9-17)25-23(27)21-13-12-19-14-24-15-20(22(19)26-21)18-10-6-3-7-11-18/h2-16H,1H3,(H,25,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6747 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.53582	SlogP: 4.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0828848	Sterimol/B1: 2.09177	Sterimol/B2: 3.67873	Sterimol/B3: 5.14452
Sterimol/B4: 8.31101	Sterimol/L: 15.1078

Surface and Volume Properties
Accessible surface: 592.924	Positive charged surface: 352.767	Negative charged surface: 230.429	Volume: 352
Hydrophobic surface: 507.251	Hydrophilic surface: 85.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.