MMsINC Database Search


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MMsINC code: MMs00348680

Type: Neutral
Formula: C₂₁H₂₁N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[n+]1cc(ccc1)C

InChI:

InChI=1/C21H21N2O/c1-16-7-6-12-22(13-16)14-17(24)15-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-13,17,24H,14-15H2,1H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.946 kcal/mol

Physical Properties
Molecular Weight: 317.412 g/mol	logS: -3.77922	SlogP: 3.98432	Reactive groups: 0

Topological Properties
Globularity: 0.086277	Sterimol/B1: 2.48271	Sterimol/B2: 4.26738	Sterimol/B3: 4.63267
Sterimol/B4: 7.47742	Sterimol/L: 14.665

Surface and Volume Properties
Accessible surface: 579.562	Positive charged surface: 353.232	Negative charged surface: 214.969	Volume: 328
Hydrophobic surface: 531.237	Hydrophilic surface: 48.325

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

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Ions/Tautomers related molecules: no related molecules available.