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MMsINC code: MMs02919985

Type: Ionized
Formula: C₂₃H₃₁ClN₂+2

SMILES:

Clc1cc(ccc1)C[NH+]1CC[NH+](CC1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C23H29ClN2/c24-22-8-4-5-19(17-22)18-25-13-15-26(16-14-25)23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-8,17,21,23H,9-16,18H2/p+2/t21-,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.292 kcal/mol

Physical Properties
Molecular Weight: 370.968 g/mol	logS: -4.96187	SlogP: 2.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0574818	Sterimol/B1: 3.64518	Sterimol/B2: 3.91858	Sterimol/B3: 4.44617
Sterimol/B4: 5.21841	Sterimol/L: 20.4588

Surface and Volume Properties
Accessible surface: 673.514	Positive charged surface: 448.642	Negative charged surface: 224.872	Volume: 388.125
Hydrophobic surface: 635.355	Hydrophilic surface: 38.159

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

MMs02919984
PUBCHEM-ZINC02765259