MMsINC Database Search


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MMsINC code: MMs02651190

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2cc(O)c(OC)cc2)ccc1

InChI:

InChI=1/C18H21ClN2O2/c1-23-18-6-5-14(11-17(18)22)13-20-7-9-21(10-8-20)16-4-2-3-15(19)12-16/h2-6,11-12,22H,7-10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7766 kcal/mol

Physical Properties
Molecular Weight: 333.839 g/mol	logS: -3.52525	SlogP: 2.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0606396	Sterimol/B1: 2.42443	Sterimol/B2: 4.26765	Sterimol/B3: 4.32688
Sterimol/B4: 5.28033	Sterimol/L: 18.9871

Surface and Volume Properties
Accessible surface: 595.645	Positive charged surface: 401.465	Negative charged surface: 194.18	Volume: 326.75
Hydrophobic surface: 515.529	Hydrophilic surface: 80.116

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

search links for this molecule:

Parent related molecule:

MMs02651189
PUBCHEM-ZINC00293875