MMsINC Database Search


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MMsINC code: MMs02842298

Type: Ionized
Formula: C₁₈H₂₄ClN₂+

SMILES:

Clc1ccc(cc1)C(N(CC[NH+](C)C)c1ccccc1)C

InChI:

InChI=1/C18H23ClN2/c1-15(16-9-11-17(19)12-10-16)21(14-13-20(2)3)18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4473 kcal/mol

Physical Properties
Molecular Weight: 303.857 g/mol	logS: -4.01519	SlogP: 3.1476	Reactive groups: 0

Topological Properties
Globularity: 0.251525	Sterimol/B1: 2.36621	Sterimol/B2: 2.87392	Sterimol/B3: 6.78707
Sterimol/B4: 8.37245	Sterimol/L: 13.5109

Surface and Volume Properties
Accessible surface: 569.652	Positive charged surface: 361.772	Negative charged surface: 207.88	Volume: 326.375
Hydrophobic surface: 495.129	Hydrophilic surface: 74.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02842297
PUBCHEM-ZINC01999964