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PUBCHEM-ZINC06656084

MMsINC code: MMs03835808

Type: Ionized
Formula: C₂₄H₃₆N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCn1c(CCCCC)c(-c2cc(O)ccc2)c(C(=O)N)c1C

InChI:

InChI=1/C24H35N3O3/c1-3-4-5-10-21-23(19-8-6-9-20(28)17-19)22(24(25)29)18(2)27(21)12-7-11-26-13-15-30-16-14-26/h6,8-9,17,28H,3-5,7,10-16H2,1-2H3,(H2,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6702 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.57 g/mol	logS: -4.77962	SlogP: 2.57229	Reactive groups: 0

Topological Properties
Globularity: 0.149106	Sterimol/B1: 2.20106	Sterimol/B2: 4.44197	Sterimol/B3: 5.79837
Sterimol/B4: 12.97	Sterimol/L: 17.1881

Surface and Volume Properties
Accessible surface: 748.28	Positive charged surface: 574.124	Negative charged surface: 174.156	Volume: 435.875
Hydrophobic surface: 547.739	Hydrophilic surface: 200.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03835807
PUBCHEM-ZINC06656084