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PUBCHEM-ZINC03634100

MMsINC code: MMs03028711

Type: Ionized
Formula: C₂₄H₃₄NO+

SMILES:

O(C(CCC[NH+](CC)CC)C)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C24H33NO/c1-4-25(5-2)18-10-11-19(3)26-24-22-14-8-6-12-20(22)16-17-21-13-7-9-15-23(21)24/h6-9,12-15,19,24H,4-5,10-11,16-18H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7452 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.542 g/mol	logS: -5.37345	SlogP: 4.08004	Reactive groups: 0

Topological Properties
Globularity: 0.113058	Sterimol/B1: 3.7165	Sterimol/B2: 3.84678	Sterimol/B3: 4.2431
Sterimol/B4: 6.79656	Sterimol/L: 16.342

Surface and Volume Properties
Accessible surface: 624.129	Positive charged surface: 449.366	Negative charged surface: 174.763	Volume: 398.625
Hydrophobic surface: 555.587	Hydrophilic surface: 68.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03028710
PUBCHEM-ZINC03634100