MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01072038

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc2c([nH]c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.017 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -3.56397	SlogP: 2.53714	Reactive groups: 0

Topological Properties
Globularity: 0.0880539	Sterimol/B1: 2.33882	Sterimol/B2: 3.56204	Sterimol/B3: 5.71659
Sterimol/B4: 6.98678	Sterimol/L: 17.2852

Surface and Volume Properties
Accessible surface: 591.442	Positive charged surface: 426.093	Negative charged surface: 161.259	Volume: 327.375
Hydrophobic surface: 497.481	Hydrophilic surface: 93.961

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.