MMsINC Database Search


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MMsINC code: MMs01154002

Type: Neutral
Formula: C₂₃H₂₈N₂O₅

SMILES:

O1CC(=O)N(c2c1cccc2)CCCC(=O)N(CCc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C23H28N2O5/c1-24(14-12-17-10-11-20(28-2)21(15-17)29-3)22(26)9-6-13-25-18-7-4-5-8-19(18)30-16-23(25)27/h4-5,7-8,10-11,15H,6,9,12-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.496 kcal/mol

Physical Properties
Molecular Weight: 412.486 g/mol	logS: -3.7606	SlogP: 2.91047	Reactive groups: 0

Topological Properties
Globularity: 0.065893	Sterimol/B1: 2.18386	Sterimol/B2: 4.8754	Sterimol/B3: 5.01126
Sterimol/B4: 9.50381	Sterimol/L: 20.4849

Surface and Volume Properties
Accessible surface: 731.699	Positive charged surface: 546.151	Negative charged surface: 185.548	Volume: 402.375
Hydrophobic surface: 643.758	Hydrophilic surface: 87.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.