MMsINC Database Search


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MMsINC code: MMs03109955

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

o1nc(C)c(-c2ncnc(NCCc3c4cc(OC)ccc4[nH]c3)c2)c1C

InChI:

InChI=1/C20H21N5O2/c1-12-20(13(2)27-25-12)18-9-19(24-11-23-18)21-7-6-14-10-22-17-5-4-15(26-3)8-16(14)17/h4-5,8-11,22H,6-7H2,1-3H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2028 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -4.23342	SlogP: 3.89291	Reactive groups: 0

Topological Properties
Globularity: 0.120166	Sterimol/B1: 2.56888	Sterimol/B2: 4.36123	Sterimol/B3: 4.51122
Sterimol/B4: 7.83447	Sterimol/L: 16.8222

Surface and Volume Properties
Accessible surface: 641.986	Positive charged surface: 426.936	Negative charged surface: 210.943	Volume: 349.625
Hydrophobic surface: 470.68	Hydrophilic surface: 171.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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.