MMsINC Database Search


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MMsINC code: MMs00438876

Type: Neutral
Formula: C₂₃H₂₅N₂OS+

SMILES:

S\1c2cc(ccc2N(CC)/C/1=C/c1[n+](c2c(cc(OC)cc2)cc1)CC)C

InChI:

InChI=1/C23H25N2OS/c1-5-24-18(9-8-17-14-19(26-4)10-12-20(17)24)15-23-25(6-2)21-11-7-16(3)13-22(21)27-23/h7-15H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.394 kcal/mol

Physical Properties
Molecular Weight: 377.532 g/mol	logS: -6.07185	SlogP: 5.66122	Reactive groups: 0

Topological Properties
Globularity: 0.0867901	Sterimol/B1: 2.3337	Sterimol/B2: 4.44926	Sterimol/B3: 6.38915
Sterimol/B4: 6.81095	Sterimol/L: 19.1216

Surface and Volume Properties
Accessible surface: 643.132	Positive charged surface: 428.881	Negative charged surface: 209.35	Volume: 380.375
Hydrophobic surface: 541.365	Hydrophilic surface: 101.767

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.