MMsINC Database Search


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MMsINC code: MMs02333700

Type: Ionized
Formula: C₂₂H₃₁N₃S+2

SMILES:

S1c2c(N(c3c1cccc3)CCC[NH+]1CC[N+](CC1)(C)C)cc(cc2)C

InChI:

InChI=1/C22H30N3S/c1-18-9-10-22-20(17-18)24(19-7-4-5-8-21(19)26-22)12-6-11-23-13-15-25(2,3)16-14-23/h4-5,7-10,17H,6,11-16H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.484 kcal/mol

Physical Properties
Molecular Weight: 369.577 g/mol	logS: -4.20574	SlogP: 2.96272	Reactive groups: 0

Topological Properties
Globularity: 0.0821632	Sterimol/B1: 2.31565	Sterimol/B2: 3.52861	Sterimol/B3: 3.79848
Sterimol/B4: 11.4418	Sterimol/L: 16.0108

Surface and Volume Properties
Accessible surface: 656.469	Positive charged surface: 489.988	Negative charged surface: 166.481	Volume: 395.125
Hydrophobic surface: 548.408	Hydrophilic surface: 108.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02333699
NCID-ZINC01705060