MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03058539

Type: Ionized
Formula: C₂₀H₂₅Cl₂N₂+

SMILES:

Clc1c(cccc1Cl)C([NH+]1CCNCC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H24Cl2N2/c1-14(2)15-6-8-16(9-7-15)20(24-12-10-23-11-13-24)17-4-3-5-18(21)19(17)22/h3-9,14,20,23H,10-13H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4354 kcal/mol

Physical Properties
Molecular Weight: 364.34 g/mol	logS: -5.88856	SlogP: 3.7898	Reactive groups: 0

Topological Properties
Globularity: 0.143143	Sterimol/B1: 3.66572	Sterimol/B2: 4.31645	Sterimol/B3: 5.31673
Sterimol/B4: 8.95068	Sterimol/L: 14.5761

Surface and Volume Properties
Accessible surface: 618.362	Positive charged surface: 392.99	Negative charged surface: 225.373	Volume: 361.875
Hydrophobic surface: 539.517	Hydrophilic surface: 78.845

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

MMs03058538
PUBCHEM-ZINC03726476