MMsINC Database Search


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MMsINC code: MMs01795045

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1OC)CCN(C)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C21H22N4O2/c1-25(11-10-14-8-9-17(26-2)18(12-14)27-3)21-20-19(22-13-23-21)15-6-4-5-7-16(15)24-20/h4-9,12-13,24H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.145 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.56192	SlogP: 3.80717	Reactive groups: 0

Topological Properties
Globularity: 0.058881	Sterimol/B1: 3.09901	Sterimol/B2: 3.25777	Sterimol/B3: 4.51999
Sterimol/B4: 6.01487	Sterimol/L: 20.0602

Surface and Volume Properties
Accessible surface: 642.707	Positive charged surface: 475.067	Negative charged surface: 162.087	Volume: 353.25
Hydrophobic surface: 545.108	Hydrophilic surface: 97.599

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.