MMsINC Database Search


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MMsINC code: MMs02299422

Type: Neutral
Formula: C₂₄H₂₉NO₄

SMILES:

O(C)c1ccc(OC)cc1C#Cc1cc(C(=O)NCCCCCC)c(OC)cc1

InChI:

InChI=1/C24H29NO4/c1-5-6-7-8-15-25-24(26)21-16-18(10-13-23(21)29-4)9-11-19-17-20(27-2)12-14-22(19)28-3/h10,12-14,16-17H,5-8,15H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4066 kcal/mol

Physical Properties
Molecular Weight: 395.499 g/mol	logS: -6.42649	SlogP: 4.42231	Reactive groups: 0

Topological Properties
Globularity: 0.0096999	Sterimol/B1: 1.969	Sterimol/B2: 2.37709	Sterimol/B3: 2.39005
Sterimol/B4: 13.0627	Sterimol/L: 21.4388

Surface and Volume Properties
Accessible surface: 782.537	Positive charged surface: 595.36	Negative charged surface: 187.177	Volume: 407.25
Hydrophobic surface: 703.916	Hydrophilic surface: 78.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.