MMsINC Database Search


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MMsINC code: MMs02301028

Type: Ionized
Formula: C₁₈H₂₂Cl₂NO+

SMILES:

Clc1ccc(cc1)C([NH2+]CCCC)C(O)c1ccc(Cl)cc1

InChI:

InChI=1/C18H21Cl2NO/c1-2-3-12-21-17(13-4-8-15(19)9-5-13)18(22)14-6-10-16(20)11-7-14/h4-11,17-18,21-22H,2-3,12H2,1H3/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.968 kcal/mol

Physical Properties
Molecular Weight: 339.286 g/mol	logS: -5.17913	SlogP: 4.3226	Reactive groups: 0

Topological Properties
Globularity: 0.116299	Sterimol/B1: 3.61668	Sterimol/B2: 3.68048	Sterimol/B3: 3.83273
Sterimol/B4: 7.76415	Sterimol/L: 17.5202

Surface and Volume Properties
Accessible surface: 603.325	Positive charged surface: 342.216	Negative charged surface: 261.109	Volume: 331.125
Hydrophobic surface: 532.623	Hydrophilic surface: 70.702

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

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:

MMs02301027
NCID-ZINC01664844