MMsINC Database Search


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MMsINC code: MMs00049906

Type: Ionized
Formula: C₁₇H₁₉Cl₂N₂+

SMILES:

Clc1ccc(cc1)C([NH+]1CCNCC1)c1ccc(Cl)cc1

InChI:

InChI=1/C17H18Cl2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4572 kcal/mol

Physical Properties
Molecular Weight: 322.259 g/mol	logS: -4.3842	SlogP: 2.6664	Reactive groups: 0

Topological Properties
Globularity: 0.260931	Sterimol/B1: 2.51734	Sterimol/B2: 5.02391	Sterimol/B3: 5.13115
Sterimol/B4: 8.91886	Sterimol/L: 11.7585

Surface and Volume Properties
Accessible surface: 546.426	Positive charged surface: 305.636	Negative charged surface: 240.79	Volume: 309.875
Hydrophobic surface: 506.668	Hydrophilic surface: 39.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00049904
APOLLO-ZINC01726841