MMsINC Database Search


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MMsINC code: MMs01853047

Type: Neutral
Formula: C₂₁H₂₂N₆O₂

SMILES:

O(C)c1cc2c3ncnc(N4CCN(CC4)c4ncccc4)c3[nH]c2cc1OC

InChI:

InChI=1/C21H22N6O2/c1-28-16-11-14-15(12-17(16)29-2)25-20-19(14)23-13-24-21(20)27-9-7-26(8-10-27)18-5-3-4-6-22-18/h3-6,11-13,25H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.564 kcal/mol

Physical Properties
Molecular Weight: 390.447 g/mol	logS: -3.65626	SlogP: 2.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0256212	Sterimol/B1: 3.02216	Sterimol/B2: 3.61067	Sterimol/B3: 5.25503
Sterimol/B4: 7.26499	Sterimol/L: 20.024

Surface and Volume Properties
Accessible surface: 657.819	Positive charged surface: 517.125	Negative charged surface: 134.444	Volume: 367.5
Hydrophobic surface: 531.786	Hydrophilic surface: 126.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.