MMsINC Database Search


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MMsINC code: MMs01626037

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C(=O)c1ccc(N\2Cc3c(cccc3)/C/2=N\C(=O)c2ccncc2)cc1)CC

InChI:

InChI=1/C23H19N3O3/c1-2-29-23(28)17-7-9-19(10-8-17)26-15-18-5-3-4-6-20(18)21(26)25-22(27)16-11-13-24-14-12-16/h3-14H,2,15H2,1H3/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.659 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.07206	SlogP: 4.1319	Reactive groups: 0

Topological Properties
Globularity: 0.0291877	Sterimol/B1: 3.58555	Sterimol/B2: 3.93567	Sterimol/B3: 6.26957
Sterimol/B4: 6.30501	Sterimol/L: 18.3367

Surface and Volume Properties
Accessible surface: 671.618	Positive charged surface: 427.775	Negative charged surface: 243.844	Volume: 368.25
Hydrophobic surface: 552.672	Hydrophilic surface: 118.946

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.