MMsINC Database Search


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MMsINC code: MMs01751945

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O(CC)c1cc2c3ncnc(N4CCc5c(C4)cccc5)c3[nH]c2cc1

InChI:

InChI=1/C21H20N4O/c1-2-26-16-7-8-18-17(11-16)19-20(24-18)21(23-13-22-19)25-10-9-14-5-3-4-6-15(14)12-25/h3-8,11,13,24H,2,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.074 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -4.96115	SlogP: 4.33887	Reactive groups: 0

Topological Properties
Globularity: 0.0212761	Sterimol/B1: 3.01741	Sterimol/B2: 3.4714	Sterimol/B3: 4.77664
Sterimol/B4: 6.7718	Sterimol/L: 18.9146

Surface and Volume Properties
Accessible surface: 612.065	Positive charged surface: 408.667	Negative charged surface: 197.457	Volume: 334.75
Hydrophobic surface: 494.822	Hydrophilic surface: 117.243

Pharmacophoric Properties
Hydrogen bond donors: 1	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.