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ENAMINE-ZINC03336516

MMsINC code: MMs01380171

Type: Ionized
Formula: C₂₁H₂₆N₃OS+

SMILES:

s1c2c(nc1CCCC(=O)NCC([NH+](C)C)c1ccccc1)cccc2

InChI:

InChI=1/C21H25N3OS/c1-24(2)18(16-9-4-3-5-10-16)15-22-20(25)13-8-14-21-23-17-11-6-7-12-19(17)26-21/h3-7,9-12,18H,8,13-15H2,1-2H3,(H,22,25)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.759 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -3.8345	SlogP: 2.71647	Reactive groups: 0

Topological Properties
Globularity: 0.0531528	Sterimol/B1: 2.30001	Sterimol/B2: 4.03101	Sterimol/B3: 4.90303
Sterimol/B4: 6.20041	Sterimol/L: 21.6218

Surface and Volume Properties
Accessible surface: 676.165	Positive charged surface: 450.941	Negative charged surface: 225.224	Volume: 373.625
Hydrophobic surface: 574.32	Hydrophilic surface: 101.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs01380170
ENAMINE-ZINC03336516