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MMsINC code: MMs00141997

Type: Ionized
Formula: C₂₁H₂₃ClN₂O₃+2

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(O)c2C[NH+]2CC[NH+](CC2)C)C1=O

InChI:

InChI=1/C21H21ClN2O3/c1-23-8-10-24(11-9-23)12-17-19(25)7-6-16-20(26)18(13-27-21(16)17)14-2-4-15(22)5-3-14/h2-7,13,25H,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.278 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -4.50102	SlogP: 0.8414	Reactive groups: 1

Topological Properties
Globularity: 0.0713836	Sterimol/B1: 2.68457	Sterimol/B2: 2.73654	Sterimol/B3: 5.19605
Sterimol/B4: 6.78758	Sterimol/L: 20.0099

Surface and Volume Properties
Accessible surface: 644.727	Positive charged surface: 425.279	Negative charged surface: 219.448	Volume: 363.5
Hydrophobic surface: 525.969	Hydrophilic surface: 118.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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:

MMs00141996
ASINEX-ZINC00623504