MMsINC Database Search


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MMsINC code: MMs03242601

Type: Neutral
Formula: C₂₅H₂₉N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CC[N+](Cc1ccccc1)(CC)CC)cccc2

InChI:

InChI=1/C25H29N2S/c1-3-27(4-2,20-21-12-6-5-7-13-21)19-18-26-22-14-8-10-16-24(22)28-25-17-11-9-15-23(25)26/h5-17H,3-4,18-20H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.741 kcal/mol

Physical Properties
Molecular Weight: 389.587 g/mol	logS: -5.93003	SlogP: 6.6125	Reactive groups: 0

Topological Properties
Globularity: 0.0721113	Sterimol/B1: 3.45353	Sterimol/B2: 3.47713	Sterimol/B3: 3.61903
Sterimol/B4: 8.72845	Sterimol/L: 15.9519

Surface and Volume Properties
Accessible surface: 619.766	Positive charged surface: 367.827	Negative charged surface: 251.939	Volume: 400.875
Hydrophobic surface: 534.809	Hydrophilic surface: 84.957

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.