MMsINC Database Search


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

MMsINC code: MMs00103562

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)C1CCCCC1

InChI:

InChI=1/C20H21N3O/c24-20(14-7-2-1-3-8-14)21-16-10-6-9-15(13-16)19-22-17-11-4-5-12-18(17)23-19/h4-6,9-14H,1-3,7-8H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4212 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -6.54685	SlogP: 4.7487	Reactive groups: 0

Topological Properties
Globularity: 0.0363655	Sterimol/B1: 3.50288	Sterimol/B2: 3.62816	Sterimol/B3: 3.81955
Sterimol/B4: 8.50168	Sterimol/L: 17.2209

Surface and Volume Properties
Accessible surface: 593.436	Positive charged surface: 388.977	Negative charged surface: 204.459	Volume: 319.875
Hydrophobic surface: 525.167	Hydrophilic surface: 68.269

Pharmacophoric Properties
Hydrogen bond donors: 3	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.