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MMsINC code: MMs03886647

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1ccc(cc1)COc1cc(ccc1)C[NH+]1CCNCC1

InChI:

InChI=1/C18H21ClN2O/c19-17-6-4-15(5-7-17)14-22-18-3-1-2-16(12-18)13-21-10-8-20-9-11-21/h1-7,12,20H,8-11,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0218 kcal/mol

Physical Properties
Molecular Weight: 317.84 g/mol	logS: -3.70029	SlogP: 2.4399	Reactive groups: 0

Topological Properties
Globularity: 0.0851107	Sterimol/B1: 2.44601	Sterimol/B2: 3.52408	Sterimol/B3: 4.32362
Sterimol/B4: 8.74363	Sterimol/L: 16.467

Surface and Volume Properties
Accessible surface: 594.085	Positive charged surface: 392.83	Negative charged surface: 201.255	Volume: 319.875
Hydrophobic surface: 538.262	Hydrophilic surface: 55.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03886646
PUBCHEM-ZINC06882698