MMsINC Database Search


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

MMsINC code: MMs01835433

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C1N(C=Nc2c1n(c1c2cccc1)C)CCC=1CCCCC=1

InChI:

InChI=1/C19H21N3O/c1-21-16-10-6-5-9-15(16)17-18(21)19(23)22(13-20-17)12-11-14-7-3-2-4-8-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7075 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.28592	SlogP: 4.5436	Reactive groups: 0

Topological Properties
Globularity: 0.0222942	Sterimol/B1: 1.969	Sterimol/B2: 2.70583	Sterimol/B3: 3.1694
Sterimol/B4: 7.03655	Sterimol/L: 18.1534

Surface and Volume Properties
Accessible surface: 563.778	Positive charged surface: 397.689	Negative charged surface: 160.529	Volume: 309
Hydrophobic surface: 489.256	Hydrophilic surface: 74.522

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.