MMsINC Database Search


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MMsINC code: MMs02120202

Type: Neutral
Formula: C₁₈H₂₁Cl₂N₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)C(C)c2ccccc2)ccc1Cl

InChI:

InChI=1/C18H20Cl2N2/c1-14(15-5-3-2-4-6-15)21-9-11-22(12-10-21)16-7-8-17(19)18(20)13-16/h2-8,13-14H,9-12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7005 kcal/mol

Physical Properties
Molecular Weight: 336.286 g/mol	logS: -4.89832	SlogP: 3.555	Reactive groups: 0

Topological Properties
Globularity: 0.0830095	Sterimol/B1: 2.11229	Sterimol/B2: 2.6688	Sterimol/B3: 4.82944
Sterimol/B4: 7.67775	Sterimol/L: 17.1746

Surface and Volume Properties
Accessible surface: 578.109	Positive charged surface: 323.021	Negative charged surface: 255.088	Volume: 325.75
Hydrophobic surface: 540.224	Hydrophilic surface: 37.885

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

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Ions/Tautomers related molecules

MMs02120203
KEYORGANICS-ZINC04054410