MMsINC Database Search


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MMsINC code: MMs00139011

Type: Neutral
Formula: C₂₀H₂₁N₂O+

SMILES:

O(C)c1ccc(cc1)-c1[n+](c2c(n1CC=C)cccc2)CC=C

InChI:

InChI=1/C20H21N2O/c1-4-14-21-18-8-6-7-9-19(18)22(15-5-2)20(21)16-10-12-17(23-3)13-11-16/h4-13H,1-2,14-15H2,3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0263 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -5.29671	SlogP: 4.5092	Reactive groups: 0

Topological Properties
Globularity: 0.0929357	Sterimol/B1: 2.59363	Sterimol/B2: 4.27289	Sterimol/B3: 6.47037
Sterimol/B4: 6.47417	Sterimol/L: 15.8779

Surface and Volume Properties
Accessible surface: 572.542	Positive charged surface: 370.813	Negative charged surface: 201.73	Volume: 321.25
Hydrophobic surface: 446.523	Hydrophilic surface: 126.019

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