MMsINC Database Search


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

MMsINC code: MMs01735651

Type: Neutral
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C)c1ccc([N+]2=C3N(CC2(O)c2ccc(cc2)C)CCCC3)cc1

InChI:

InChI=1/C21H25N2O2/c1-16-6-8-17(9-7-16)21(24)15-22-14-4-3-5-20(22)23(21)18-10-12-19(25-2)13-11-18/h6-13,24H,3-5,14-15H2,1-2H3/q+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.266 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.17413	SlogP: 3.70242	Reactive groups: 0

Topological Properties
Globularity: 0.196974	Sterimol/B1: 2.399	Sterimol/B2: 2.76293	Sterimol/B3: 5.43579
Sterimol/B4: 10.6515	Sterimol/L: 13.7189

Surface and Volume Properties
Accessible surface: 588.943	Positive charged surface: 436.736	Negative charged surface: 152.207	Volume: 344.25
Hydrophobic surface: 537.172	Hydrophilic surface: 51.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.