MMsINC Database Search


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MMsINC code: MMs01022834

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C)c1cc(N2C=C(c3c(cccc3)C2=O)C(=O)NCc2ncccc2)ccc1

InChI:

InChI=1/C23H19N3O3/c1-29-18-9-6-8-17(13-18)26-15-21(19-10-2-3-11-20(19)23(26)28)22(27)25-14-16-7-4-5-12-24-16/h2-13,15H,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.021 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.53907	SlogP: 3.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0917578	Sterimol/B1: 2.07197	Sterimol/B2: 2.32505	Sterimol/B3: 5.21271
Sterimol/B4: 13.3914	Sterimol/L: 14.3671

Surface and Volume Properties
Accessible surface: 674.29	Positive charged surface: 421.573	Negative charged surface: 252.717	Volume: 367.125
Hydrophobic surface: 581.98	Hydrophilic surface: 92.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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.