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ASINEX-ZINC04887799

MMsINC code: MMs00394584

Type: Ionized
Formula: C₂₁H₃₀ClN₂O+

SMILES:

Clc1ccc(cc1)C(=O)NC1CC2[NH+](C(C1)CCC2)C1CCCCC1

InChI:

InChI=1/C21H29ClN2O/c22-16-11-9-15(10-12-16)21(25)23-17-13-19-7-4-8-20(14-17)24(19)18-5-2-1-3-6-18/h9-12,17-20H,1-8,13-14H2,(H,23,25)/p+1/t17-,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6033 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.937 g/mol	logS: -4.91647	SlogP: 3.3709	Reactive groups: 0

Topological Properties
Globularity: 0.0850747	Sterimol/B1: 2.4778	Sterimol/B2: 3.74537	Sterimol/B3: 3.969
Sterimol/B4: 7.38184	Sterimol/L: 19.4082

Surface and Volume Properties
Accessible surface: 621.603	Positive charged surface: 410.249	Negative charged surface: 211.354	Volume: 366
Hydrophobic surface: 580.195	Hydrophilic surface: 41.408

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

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:

MMs00394583
ASINEX-ZINC04887799