MMsINC Database Search


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MMsINC code: MMs00348726

Type: Neutral
Formula: C₂₂H₂₆ClN₂+

SMILES:

ClCCN(C)c1ccc(cc1)\C=C\C1=[N+](c2c(cccc2)C1(C)C)C

InChI:

InChI=1/C22H26ClN2/c1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23/h5-14H,15-16H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.338 kcal/mol

Physical Properties
Molecular Weight: 353.917 g/mol	logS: -5.26396	SlogP: 5.081	Reactive groups: 1

Topological Properties
Globularity: 0.0304155	Sterimol/B1: 2.35311	Sterimol/B2: 2.40241	Sterimol/B3: 4.82094
Sterimol/B4: 7.14245	Sterimol/L: 18.5189

Surface and Volume Properties
Accessible surface: 636.402	Positive charged surface: 397.423	Negative charged surface: 238.979	Volume: 367.375
Hydrophobic surface: 518.941	Hydrophilic surface: 117.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.