MMsINC Database Search


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MMsINC code: MMs03405848

Type: Neutral
Formula: C₁₉H₃₃ClN+

SMILES:

Clc1ccc(cc1)C[N+](CCCC)(CCCC)CCCC

InChI:

InChI=1/C19H33ClN/c1-4-7-14-21(15-8-5-2,16-9-6-3)17-18-10-12-19(20)13-11-18/h10-13H,4-9,14-17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7743 kcal/mol

Physical Properties
Molecular Weight: 310.933 g/mol	logS: -4.99284	SlogP: 6.3235	Reactive groups: 0

Topological Properties
Globularity: 0.123235	Sterimol/B1: 3.12042	Sterimol/B2: 3.55391	Sterimol/B3: 7.30235
Sterimol/B4: 8.55248	Sterimol/L: 14.6434

Surface and Volume Properties
Accessible surface: 593.454	Positive charged surface: 382.461	Negative charged surface: 210.993	Volume: 343.25
Hydrophobic surface: 506.167	Hydrophilic surface: 87.287

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: 0

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Ions/Tautomers related molecules: no related molecules available.