MMsINC Database Search


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MMsINC code: MMs01154753

Type: Ionized
Formula: C₂₀H₂₈N₃O₂S+

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CNCC[NH+]1CCOCC1

InChI:

InChI=1/C20H27N3O2S/c24-20(15-21-8-9-22-10-12-25-13-11-22)23(17-19-7-4-14-26-19)16-18-5-2-1-3-6-18/h1-7,14,21H,8-13,15-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0846 kcal/mol

Physical Properties
Molecular Weight: 374.529 g/mol	logS: -2.93151	SlogP: 1.3144	Reactive groups: 0

Topological Properties
Globularity: 0.0481422	Sterimol/B1: 2.90344	Sterimol/B2: 3.01305	Sterimol/B3: 4.35297
Sterimol/B4: 10.2696	Sterimol/L: 18.7194

Surface and Volume Properties
Accessible surface: 682.911	Positive charged surface: 466.521	Negative charged surface: 216.389	Volume: 379.625
Hydrophobic surface: 595.017	Hydrophilic surface: 87.894

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

MMs01154752
COMGENEX-ZINC04717092