MMsINC Database Search


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MMsINC code: MMs01967269

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(N\N=C\c1ccc(N(CC)CC)cc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C19H21N5O/c1-3-24(4-2)16-8-5-14(6-9-16)12-22-23-19(25)15-7-10-17-18(11-15)21-13-20-17/h5-13H,3-4H2,1-2H3,(H,20,21)(H,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4281 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -4.53968	SlogP: 3.173	Reactive groups: 0

Topological Properties
Globularity: 0.0142773	Sterimol/B1: 2.11528	Sterimol/B2: 2.50842	Sterimol/B3: 4.28987
Sterimol/B4: 6.61821	Sterimol/L: 20.7546

Surface and Volume Properties
Accessible surface: 625.408	Positive charged surface: 412.935	Negative charged surface: 212.473	Volume: 336.25
Hydrophobic surface: 437.441	Hydrophilic surface: 187.967

Pharmacophoric Properties
Hydrogen bond donors: 3	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.