MMsINC Database Search


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MMsINC code: MMs00063434

Type: Ionized
Formula: C₁₇H₁₉Cl₂N₂O+

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)C[NH+](C)C

InChI:

InChI=1/C17H18Cl2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1948 kcal/mol

Physical Properties
Molecular Weight: 338.258 g/mol	logS: -4.55501	SlogP: 2.8731	Reactive groups: 0

Topological Properties
Globularity: 0.078407	Sterimol/B1: 3.35258	Sterimol/B2: 3.74327	Sterimol/B3: 5.27396
Sterimol/B4: 7.24283	Sterimol/L: 14.1845

Surface and Volume Properties
Accessible surface: 564.93	Positive charged surface: 313.632	Negative charged surface: 240.551	Volume: 315.5
Hydrophobic surface: 492.187	Hydrophilic surface: 72.743

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:

MMs00063433
ASINEX-ZINC00043963