MMsINC Database Search


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MMsINC code: MMs03210153

Type: Ionized
Formula: C₂₀H₂₇N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CC[NH+](C)C)cc(cc2)C(C)(C)C

InChI:

InChI=1/C20H26N2S/c1-20(2,3)15-10-11-19-17(14-15)22(13-12-21(4)5)16-8-6-7-9-18(16)23-19/h6-11,14H,12-13H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.78 kcal/mol

Physical Properties
Molecular Weight: 327.516 g/mol	logS: -5.63328	SlogP: 3.7313	Reactive groups: 0

Topological Properties
Globularity: 0.0815916	Sterimol/B1: 3.37977	Sterimol/B2: 3.88957	Sterimol/B3: 4.77988
Sterimol/B4: 7.80444	Sterimol/L: 14.991

Surface and Volume Properties
Accessible surface: 578.871	Positive charged surface: 405.142	Negative charged surface: 173.729	Volume: 349.875
Hydrophobic surface: 440.415	Hydrophilic surface: 138.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03210152
PUBCHEM-ZINC05138161