MMsINC Database Search


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MMsINC code: MMs03211438

Type: Neutral
Formula: C₂₇H₃₂ClN₂+

SMILES:

Clc1ccccc1C(c1ccc(N(CC)CC)cc1)=C1C=CC(=[N+](CC)CC)C=C1

InChI:

InChI=1/C27H32ClN2/c1-5-29(6-2)23-17-13-21(14-18-23)27(25-11-9-10-12-26(25)28)22-15-19-24(20-16-22)30(7-3)8-4/h9-20H,5-8H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.183 kcal/mol

Physical Properties
Molecular Weight: 420.02 g/mol	logS: -7.0781	SlogP: 6.42469	Reactive groups: 0

Topological Properties
Globularity: 0.107928	Sterimol/B1: 2.81762	Sterimol/B2: 4.40064	Sterimol/B3: 6.67511
Sterimol/B4: 9.6348	Sterimol/L: 17.6368

Surface and Volume Properties
Accessible surface: 734.542	Positive charged surface: 467.213	Negative charged surface: 265.68	Volume: 443.5
Hydrophobic surface: 631.604	Hydrophilic surface: 102.938

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.