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PUBCHEM-ZINC05572919

MMsINC code: MMs03310701

Type: Ionized
Formula: C₂₉H₃₆NO₂+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)C1c2c(CCC1c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C29H35NO2/c1-4-30(5-2)20-21-32-26-17-12-24(13-18-26)29-27-9-7-6-8-22(27)14-19-28(29)23-10-15-25(31-3)16-11-23/h6-13,15-18,28-29H,4-5,14,19-21H2,1-3H3/p+1/t28-,29-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.684 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.612 g/mol	logS: -7.03442	SlogP: 4.86057	Reactive groups: 0

Topological Properties
Globularity: 0.105934	Sterimol/B1: 2.36305	Sterimol/B2: 5.89387	Sterimol/B3: 7.60832
Sterimol/B4: 9.02213	Sterimol/L: 16.2836

Surface and Volume Properties
Accessible surface: 771.561	Positive charged surface: 571.477	Negative charged surface: 200.084	Volume: 467.125
Hydrophobic surface: 702.958	Hydrophilic surface: 68.603

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

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:

MMs03310700
PUBCHEM-ZINC05572919