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MMsINC code: MMs03060407

Type: Ionized
Formula: C₂₄H₂₆ClN₂O+

SMILES:

Clc1ccc(cc1)C([NH+]1CCNCC1)c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C24H25ClN2O/c25-22-11-9-20(10-12-22)24(27-15-13-26-14-16-27)21-7-4-8-23(17-21)28-18-19-5-2-1-3-6-19/h1-12,17,24,26H,13-16,18H2/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.912 kcal/mol

Physical Properties
Molecular Weight: 393.938 g/mol	logS: -5.46819	SlogP: 3.8584	Reactive groups: 0

Topological Properties
Globularity: 0.123647	Sterimol/B1: 2.40616	Sterimol/B2: 5.65593	Sterimol/B3: 6.86563
Sterimol/B4: 7.31068	Sterimol/L: 17.335

Surface and Volume Properties
Accessible surface: 700.27	Positive charged surface: 432.89	Negative charged surface: 267.38	Volume: 400.5
Hydrophobic surface: 652.572	Hydrophilic surface: 47.698

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:

MMs03060406
PUBCHEM-ZINC03729495