MMsINC Database Search


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MMsINC code: MMs00648116

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C(=O)c1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)ccc1)C

InChI:

InChI=1/C23H19N3O2/c1-15-7-5-8-16(13-15)21-25-20-12-4-3-11-19(20)22(26-21)24-18-10-6-9-17(14-18)23(27)28-2/h3-14H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8686 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -7.60731	SlogP: 5.13542	Reactive groups: 0

Topological Properties
Globularity: 0.0320607	Sterimol/B1: 2.97303	Sterimol/B2: 3.25569	Sterimol/B3: 4.06741
Sterimol/B4: 10.6598	Sterimol/L: 17.4739

Surface and Volume Properties
Accessible surface: 644.279	Positive charged surface: 389.279	Negative charged surface: 245.022	Volume: 359.625
Hydrophobic surface: 561.699	Hydrophilic surface: 82.58

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.