MMsINC Database Search


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MMsINC code: MMs03318686

Type: Neutral
Formula: C₁₈H₂₀ClN₂O+

SMILES:

Clc1ccc(cc1)\C=C\c1cc[n+](cc1)C(=O)N(CC)CC

InChI:

InChI=1/C18H20ClN2O/c1-3-20(4-2)18(22)21-13-11-16(12-14-21)6-5-15-7-9-17(19)10-8-15/h5-14H,3-4H2,1-2H3/q+1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3736 kcal/mol

Physical Properties
Molecular Weight: 315.824 g/mol	logS: -4.38179	SlogP: 4.1078	Reactive groups: 0

Topological Properties
Globularity: 0.0235577	Sterimol/B1: 2.5171	Sterimol/B2: 2.63514	Sterimol/B3: 4.05046
Sterimol/B4: 5.90438	Sterimol/L: 19.5357

Surface and Volume Properties
Accessible surface: 581.088	Positive charged surface: 328.015	Negative charged surface: 253.073	Volume: 313
Hydrophobic surface: 487.885	Hydrophilic surface: 93.203

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.