MMsINC Database Search


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MMsINC code: MMs01335169

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1O)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-26-19-11-10-13(12-18(19)25)20-22-15-7-3-2-6-14(15)21-23-16-8-4-5-9-17(16)24(20)21/h2-12,20,22,25H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.174 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.66661	SlogP: 4.4854	Reactive groups: 0

Topological Properties
Globularity: 0.211508	Sterimol/B1: 2.33559	Sterimol/B2: 3.97527	Sterimol/B3: 5.6937
Sterimol/B4: 8.74465	Sterimol/L: 14.0602

Surface and Volume Properties
Accessible surface: 572.387	Positive charged surface: 367.225	Negative charged surface: 205.162	Volume: 325.125
Hydrophobic surface: 470.266	Hydrophilic surface: 102.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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.