MMsINC Database Search


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MMsINC code: MMs01742636

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(N\N=C\c1ccc(N(C)C)cc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N5O/c1-24(2)15-9-7-14(8-10-15)13-20-23-19(25)12-11-18-21-16-5-3-4-6-17(16)22-18/h3-10,13H,11-12H2,1-2H3,(H,21,22)(H,23,25)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5983 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -3.66047	SlogP: 2.71177	Reactive groups: 0

Topological Properties
Globularity: 0.0120449	Sterimol/B1: 2.90254	Sterimol/B2: 3.37585	Sterimol/B3: 3.54952
Sterimol/B4: 4.5379	Sterimol/L: 22.7731

Surface and Volume Properties
Accessible surface: 652.076	Positive charged surface: 459.176	Negative charged surface: 192.9	Volume: 336.5
Hydrophobic surface: 528.106	Hydrophilic surface: 123.97

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.