MMsINC Database Search


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MMsINC code: MMs00167827

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)N(C)C)C

InChI:

InChI=1/C20H21N5O2/c1-22(2)19-21-17-16(18(26)24(4)20(27)23(17)3)25(19)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5817 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -4.86326	SlogP: 3.0588	Reactive groups: 0

Topological Properties
Globularity: 0.154443	Sterimol/B1: 2.53348	Sterimol/B2: 3.52793	Sterimol/B3: 5.63791
Sterimol/B4: 8.03292	Sterimol/L: 14.327

Surface and Volume Properties
Accessible surface: 574.488	Positive charged surface: 425.974	Negative charged surface: 138.818	Volume: 344.25
Hydrophobic surface: 493.423	Hydrophilic surface: 81.065

Pharmacophoric Properties
Hydrogen bond donors: 0	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.