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MMsINC code: MMs03060993

Type: Ionized
Formula: C₁₇H₂₀Cl₂N₃+

SMILES:

Clc1c(cccc1Cl)C([NH+]1CCNCC1)c1ncccc1C

InChI:

InChI=1/C17H19Cl2N3/c1-12-4-3-7-21-16(12)17(22-10-8-20-9-11-22)13-5-2-6-14(18)15(13)19/h2-7,17,20H,8-11H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3767 kcal/mol

Physical Properties
Molecular Weight: 337.274 g/mol	logS: -3.43945	SlogP: 2.36982	Reactive groups: 0

Topological Properties
Globularity: 0.283901	Sterimol/B1: 2.28631	Sterimol/B2: 4.95731	Sterimol/B3: 6.83566
Sterimol/B4: 7.07141	Sterimol/L: 11.3171

Surface and Volume Properties
Accessible surface: 541.351	Positive charged surface: 341.002	Negative charged surface: 200.348	Volume: 318.875
Hydrophobic surface: 501.057	Hydrophilic surface: 40.294

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:

MMs03060992
PUBCHEM-ZINC03731297