MMsINC Database Search


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MMsINC code: MMs01948344

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccccc1Cn1c2N=CN(C(=O)c2c(C)c1C)c1ccccc1

InChI:

InChI=1/C22H21N3O2/c1-15-16(2)24(13-17-9-7-8-12-19(17)27-3)21-20(15)22(26)25(14-23-21)18-10-5-4-6-11-18/h4-12,14H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.754 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.74623	SlogP: 4.74844	Reactive groups: 0

Topological Properties
Globularity: 0.101549	Sterimol/B1: 2.20947	Sterimol/B2: 3.25889	Sterimol/B3: 4.58198
Sterimol/B4: 9.76133	Sterimol/L: 16.4334

Surface and Volume Properties
Accessible surface: 598.153	Positive charged surface: 379.595	Negative charged surface: 218.558	Volume: 357.75
Hydrophobic surface: 545.058	Hydrophilic surface: 53.095

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.