MMsINC Database Search


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

MMsINC code: MMs02697166

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

n1c2c(n(CCC)c1Nc1c(cccc1C)CC)cccc2

InChI:

InChI=1/C19H23N3/c1-4-13-22-17-12-7-6-11-16(17)20-19(22)21-18-14(3)9-8-10-15(18)5-2/h6-12H,4-5,13H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0216 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -5.28579	SlogP: 5.32709	Reactive groups: 0

Topological Properties
Globularity: 0.235672	Sterimol/B1: 2.08026	Sterimol/B2: 3.77947	Sterimol/B3: 5.42747
Sterimol/B4: 9.29699	Sterimol/L: 13.8391

Surface and Volume Properties
Accessible surface: 560.277	Positive charged surface: 352.88	Negative charged surface: 207.397	Volume: 315.75
Hydrophobic surface: 499.787	Hydrophilic surface: 60.49

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.