MMsINC Database Search


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MMsINC code: MMs02239695

Type: Ionized
Formula: C₂₄H₂₈NO₄+

SMILES:

O1c2c(ccc(c2)CC(OCC[NH+](CC)CC)=O)C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C24H27NO4/c1-4-25(5-2)12-13-28-24(27)15-18-8-11-20-21(26)16-22(29-23(20)14-18)19-9-6-17(3)7-10-19/h6-11,14,16H,4-5,12-13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6279 kcal/mol

Physical Properties
Molecular Weight: 394.491 g/mol	logS: -5.99353	SlogP: 2.62159	Reactive groups: 1

Topological Properties
Globularity: 0.0466696	Sterimol/B1: 2.33834	Sterimol/B2: 3.44947	Sterimol/B3: 5.68177
Sterimol/B4: 9.02613	Sterimol/L: 19.703

Surface and Volume Properties
Accessible surface: 731.779	Positive charged surface: 491.206	Negative charged surface: 240.573	Volume: 403.75
Hydrophobic surface: 595.993	Hydrophilic surface: 135.786

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

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Parent related molecule:

MMs02239694
NCID-ZINC01582680