MMsINC Database Search


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

MMsINC code: MMs02200921

Type: Neutral
Formula: C₂₁H₂₁N₂O₂+

SMILES:

O(C)c1ccc(cc1)C[N+]1=C2N(CC1(O)c1ccccc1)C=CC=C2

InChI:

InChI=1/C21H21N2O2/c1-25-19-12-10-17(11-13-19)15-23-20-9-5-6-14-22(20)16-21(23,24)18-7-3-2-4-8-18/h2-14,24H,15-16H2,1H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.551 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -4.13718	SlogP: 3.4285	Reactive groups: 0

Topological Properties
Globularity: 0.177649	Sterimol/B1: 2.74864	Sterimol/B2: 4.07128	Sterimol/B3: 5.00775
Sterimol/B4: 8.47553	Sterimol/L: 13.5118

Surface and Volume Properties
Accessible surface: 542.705	Positive charged surface: 375.385	Negative charged surface: 167.32	Volume: 327.875
Hydrophobic surface: 481.91	Hydrophilic surface: 60.795

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.