MMsINC Database Search


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MMsINC code: MMs03057435

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)C([NH+]1CCNCC1)c1cc(OC)ccc1

InChI:

InChI=1/C18H21ClN2O/c1-22-17-7-3-5-15(13-17)18(21-10-8-20-9-11-21)14-4-2-6-16(19)12-14/h2-7,12-13,18,20H,8-11H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5958 kcal/mol

Physical Properties
Molecular Weight: 317.84 g/mol	logS: -3.70029	SlogP: 2.0216	Reactive groups: 0

Topological Properties
Globularity: 0.192873	Sterimol/B1: 2.96532	Sterimol/B2: 5.40467	Sterimol/B3: 5.53709
Sterimol/B4: 7.06159	Sterimol/L: 13.9407

Surface and Volume Properties
Accessible surface: 570.803	Positive charged surface: 388.902	Negative charged surface: 181.901	Volume: 318.25
Hydrophobic surface: 520.493	Hydrophilic surface: 50.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03057434
PUBCHEM-ZINC03724306