MMsINC Database Search


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MMsINC code: MMs00755920

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O=[N+]([O-])c1c(ncnc1Nc1cc(C)c(cc1)C)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.166 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -6.83681	SlogP: 5.10568	Reactive groups: 0

Topological Properties
Globularity: 0.027971	Sterimol/B1: 2.54737	Sterimol/B2: 2.79517	Sterimol/B3: 3.95045
Sterimol/B4: 6.8796	Sterimol/L: 18.6703

Surface and Volume Properties
Accessible surface: 639.14	Positive charged surface: 368.186	Negative charged surface: 270.953	Volume: 344.25
Hydrophobic surface: 497.217	Hydrophilic surface: 141.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.