MMsINC Database Search


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MMsINC code: MMs02281209

Type: Neutral
Formula: C₁₈H₂₃N₂OS+

SMILES:

S1c2c(N(c3c1cccc3)CC[N+](CCO)(C)C)cccc2

InChI:

InChI=1/C18H23N2OS/c1-20(2,13-14-21)12-11-19-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)19/h3-10,21H,11-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.622 kcal/mol

Physical Properties
Molecular Weight: 315.461 g/mol	logS: -3.30517	SlogP: 3.358	Reactive groups: 0

Topological Properties
Globularity: 0.0692747	Sterimol/B1: 2.34688	Sterimol/B2: 4.05127	Sterimol/B3: 4.60156
Sterimol/B4: 7.73889	Sterimol/L: 13.8986

Surface and Volume Properties
Accessible surface: 531.77	Positive charged surface: 363.723	Negative charged surface: 168.047	Volume: 312.625
Hydrophobic surface: 414.208	Hydrophilic surface: 117.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.