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COMGENEX-ZINC06835141

MMsINC code: MMs01214015

Type: Neutral
Formula: C₂₀H₂₉ClN₃O₃+

SMILES:

Clc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H28ClN3O3/c1-23(2)13-12-22-18(25)17-14-27-20(10-4-3-5-11-20)24(17)19(26)15-6-8-16(21)9-7-15/h6-9,17H,3-5,10-14H2,1-2H3,(H,22,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2256 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -4.02396	SlogP: 1.1021	Reactive groups: 0

Topological Properties
Globularity: 0.13633	Sterimol/B1: 2.21457	Sterimol/B2: 3.73272	Sterimol/B3: 6.08732
Sterimol/B4: 8.31635	Sterimol/L: 16.1867

Surface and Volume Properties
Accessible surface: 637.835	Positive charged surface: 470.136	Negative charged surface: 167.699	Volume: 386
Hydrophobic surface: 537.239	Hydrophilic surface: 100.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01214016
COMGENEX-ZINC06835141