MMsINC Database Search


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MMsINC code: MMs01153249

Type: Ionized
Formula: C₁₉H₂₇N₂OS+

SMILES:

s1ccc(C)c1CN(Cc1ccccc1)C(=O)C[NH2+]C(CC)C

InChI:

InChI=1/C19H26N2OS/c1-4-16(3)20-12-19(22)21(13-17-8-6-5-7-9-17)14-18-15(2)10-11-23-18/h5-11,16,20H,4,12-14H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.243 kcal/mol

Physical Properties
Molecular Weight: 331.504 g/mol	logS: -3.7588	SlogP: 3.48002	Reactive groups: 0

Topological Properties
Globularity: 0.0809478	Sterimol/B1: 3.18042	Sterimol/B2: 3.89231	Sterimol/B3: 5.46809
Sterimol/B4: 8.21099	Sterimol/L: 14.6636

Surface and Volume Properties
Accessible surface: 620.163	Positive charged surface: 384.752	Negative charged surface: 235.411	Volume: 355.375
Hydrophobic surface: 536.837	Hydrophilic surface: 83.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01153248
COMGENEX-ZINC04707496