MMsINC Database Search


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MMsINC code: MMs02125917

Type: Ionized
Formula: C₂₁H₂₅ClNO+

SMILES:

Clc1ccc(cc1)C(OC1CC2[NH+](C(C1)CC2)C)c1ccccc1

InChI:

InChI=1/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3/p+1/t18-,19+,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6584 kcal/mol

Physical Properties
Molecular Weight: 342.89 g/mol	logS: -4.98153	SlogP: 3.7496	Reactive groups: 0

Topological Properties
Globularity: 0.156387	Sterimol/B1: 3.64959	Sterimol/B2: 3.99253	Sterimol/B3: 4.66745
Sterimol/B4: 7.8921	Sterimol/L: 15.2247

Surface and Volume Properties
Accessible surface: 605.183	Positive charged surface: 386.068	Negative charged surface: 219.115	Volume: 349.75
Hydrophobic surface: 573.448	Hydrophilic surface: 31.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02125916
LOPAC-ZINC03870960