MMsINC Database Search


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

MMsINC code: MMs01730053

Type: Neutral
Formula: C₂₁H₂₁N₂O₂+

SMILES:

o1c2c([n+](CC)c1\C=C\C=C/1\Oc3c(N\1CC)cccc3)cccc2

InChI:

InChI=1/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.622 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -5.71864	SlogP: 4.7801	Reactive groups: 0

Topological Properties
Globularity: 0.0228589	Sterimol/B1: 2.05072	Sterimol/B2: 2.51116	Sterimol/B3: 3.90526
Sterimol/B4: 8.13093	Sterimol/L: 18.2169

Surface and Volume Properties
Accessible surface: 597.624	Positive charged surface: 376.736	Negative charged surface: 220.887	Volume: 334.375
Hydrophobic surface: 522.46	Hydrophilic surface: 75.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.