MMsINC Database Search


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MMsINC code: MMs03915186

Type: Neutral
Formula: C₂₁H₂₁N₂O+

SMILES:

O=C(N(\C=C\c1[n+](c2c(cc1)cccc2)CC)c1ccccc1)C

InChI:

InChI=1/C21H21N2O/c1-3-22-20(14-13-18-9-7-8-12-21(18)22)15-16-23(17(2)24)19-10-5-4-6-11-19/h4-16H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.094 kcal/mol

Physical Properties
Molecular Weight: 317.412 g/mol	logS: -4.4671	SlogP: 4.4374	Reactive groups: 0

Topological Properties
Globularity: 0.0476953	Sterimol/B1: 2.56907	Sterimol/B2: 2.82261	Sterimol/B3: 4.34986
Sterimol/B4: 7.40932	Sterimol/L: 16.8139

Surface and Volume Properties
Accessible surface: 578.637	Positive charged surface: 336.4	Negative charged surface: 237.114	Volume: 328.375
Hydrophobic surface: 517.087	Hydrophilic surface: 61.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.