MMsINC Database Search


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MMsINC code: MMs03035267

Type: Neutral
Formula: C₂₃H₂₅N₂OS+

SMILES:

S\1c2cc(ccc2N(CCO)/C/1=C\c1[n+](c2cc(ccc2cc1)C)CC)C

InChI:

InChI=1/C23H25N2OS/c1-4-24-19(9-8-18-7-5-16(2)13-21(18)24)15-23-25(11-12-26)20-10-6-17(3)14-22(20)27-23/h5-10,13-15,26H,4,11-12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.229 kcal/mol

Physical Properties
Molecular Weight: 377.532 g/mol	logS: -5.96564	SlogP: 4.93344	Reactive groups: 0

Topological Properties
Globularity: 0.157605	Sterimol/B1: 2.51321	Sterimol/B2: 3.21135	Sterimol/B3: 6.11191
Sterimol/B4: 8.16757	Sterimol/L: 16.8142

Surface and Volume Properties
Accessible surface: 617.365	Positive charged surface: 387.877	Negative charged surface: 226.715	Volume: 375.75
Hydrophobic surface: 500.162	Hydrophilic surface: 117.203

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.