MMsINC Database Search


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MMsINC code: MMs00885157

Type: Ionized
Formula: C₂₀H₃₀ClN₂O+

SMILES:

Clc1cc(C[NH+](CCCCC)CCCCC)c(O)c2ncccc12

InChI:

InChI=1/C20H29ClN2O/c1-3-5-7-12-23(13-8-6-4-2)15-16-14-18(21)17-10-9-11-22-19(17)20(16)24/h9-11,14,24H,3-8,12-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5967 kcal/mol

Physical Properties
Molecular Weight: 349.926 g/mol	logS: -5.31166	SlogP: 4.6255	Reactive groups: 0

Topological Properties
Globularity: 0.188418	Sterimol/B1: 2.1378	Sterimol/B2: 4.49668	Sterimol/B3: 5.40409
Sterimol/B4: 10.8455	Sterimol/L: 16.064

Surface and Volume Properties
Accessible surface: 666.295	Positive charged surface: 477.222	Negative charged surface: 183.768	Volume: 367.375
Hydrophobic surface: 579.66	Hydrophilic surface: 86.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00885156
CHEMDIV-ZINC02709418