MMsINC Database Search


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MMsINC code: MMs03512274

Type: Ionized
Formula: C₂₀H₂₀Cl₂N₃+

SMILES:

Clc1cc(ccc1Cl)C([NH+]1CCNCC1)c1c2c(ncc1)cccc2

InChI:

InChI=1/C20H19Cl2N3/c21-17-6-5-14(13-18(17)22)20(25-11-9-23-10-12-25)16-7-8-24-19-4-2-1-3-15(16)19/h1-8,13,20,23H,9-12H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.098 kcal/mol

Physical Properties
Molecular Weight: 373.307 g/mol	logS: -4.97274	SlogP: 3.2146	Reactive groups: 0

Topological Properties
Globularity: 0.298158	Sterimol/B1: 2.55421	Sterimol/B2: 5.72859	Sterimol/B3: 7.17837
Sterimol/B4: 8.03345	Sterimol/L: 13.2492

Surface and Volume Properties
Accessible surface: 598.128	Positive charged surface: 347.24	Negative charged surface: 248.691	Volume: 350.5
Hydrophobic surface: 535.391	Hydrophilic surface: 62.737

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:

MMs03512273
PUBCHEM-ZINC06045749