MMsINC Database Search


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MMsINC code: MMs03057389

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1ccccc1C([NH+]1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C18H21ClN2O/c1-22-17-9-5-3-7-15(17)18(21-12-10-20-11-13-21)14-6-2-4-8-16(14)19/h2-9,18,20H,10-13H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0655 kcal/mol

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

Topological Properties
Globularity: 0.427627	Sterimol/B1: 2.15128	Sterimol/B2: 3.27961	Sterimol/B3: 7.02097
Sterimol/B4: 8.46429	Sterimol/L: 11.1087

Surface and Volume Properties
Accessible surface: 539.201	Positive charged surface: 358.209	Negative charged surface: 180.992	Volume: 321
Hydrophobic surface: 499.611	Hydrophilic surface: 39.59

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

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Parent related molecule:

MMs03057388
PUBCHEM-ZINC03724180