MMsINC Database Search


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MMsINC code: MMs01633394

Type: Ionized
Formula: C₂₀H₂₇ClN₃O₂+

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)c1oc(cc1)C[NH+](CC)CC

InChI:

InChI=1/C20H26ClN3O2/c1-3-22(4-2)15-16-9-10-19(26-16)20(25)24-13-11-23(12-14-24)18-8-6-5-7-17(18)21/h5-10H,3-4,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4863 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -4.43587	SlogP: 2.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0993927	Sterimol/B1: 2.3467	Sterimol/B2: 2.89156	Sterimol/B3: 5.98223
Sterimol/B4: 8.01966	Sterimol/L: 16.7503

Surface and Volume Properties
Accessible surface: 644.453	Positive charged surface: 421.461	Negative charged surface: 222.993	Volume: 376.625
Hydrophobic surface: 544.128	Hydrophilic surface: 100.325

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

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Parent related molecule:

MMs01633393
ENAMINE-ZINC05688977