MMsINC Database Search


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MMsINC code: MMs00819849

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

O(CC[NH+](CC=C)CC=C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H23NO/c1-3-14-21(15-4-2)16-17-22-20-12-10-19(11-13-20)18-8-6-5-7-9-18/h3-13H,1-2,14-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0426 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -4.7276	SlogP: 2.9893	Reactive groups: 0

Topological Properties
Globularity: 0.0732029	Sterimol/B1: 2.38356	Sterimol/B2: 3.70132	Sterimol/B3: 4.1721
Sterimol/B4: 7.53786	Sterimol/L: 18.2426

Surface and Volume Properties
Accessible surface: 611.329	Positive charged surface: 387.775	Negative charged surface: 219.509	Volume: 330.875
Hydrophobic surface: 515.221	Hydrophilic surface: 96.108

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

search links for this molecule:

Parent related molecule:

MMs00819848
CHEMBRIDGE-ZINC04986106