MMsINC Database Search


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MMsINC code: MMs03019573

Type: Ionized
Formula: C₂₃H₃₀N₃OS+

SMILES:

S(CCN1CC[NH+](CC1)C)C(=O)N1c2c(cccc2)C(c2c1cccc2)(C)C

InChI:

InChI=1/C23H29N3OS/c1-23(2)18-8-4-6-10-20(18)26(21-11-7-5-9-19(21)23)22(27)28-17-16-25-14-12-24(3)13-15-25/h4-11H,12-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.032 kcal/mol

Physical Properties
Molecular Weight: 396.579 g/mol	logS: -5.46078	SlogP: 3.1475	Reactive groups: 0

Topological Properties
Globularity: 0.037183	Sterimol/B1: 2.94734	Sterimol/B2: 4.51998	Sterimol/B3: 6.1405
Sterimol/B4: 6.17118	Sterimol/L: 19.116

Surface and Volume Properties
Accessible surface: 690.327	Positive charged surface: 497.223	Negative charged surface: 193.104	Volume: 407.25
Hydrophobic surface: 564.225	Hydrophilic surface: 126.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03019572
PUBCHEM-ZINC03603059