MMsINC Database Search


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MMsINC code: MMs01360225

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)c1[nH]c(C)c(C(OCC)=O)c1C

InChI:

InChI=1/C24H24N2O5/c1-4-30-23(28)20-13(2)22(25-14(20)3)19(27)12-31-24(29)21-15-8-5-6-10-17(15)26-18-11-7-9-16(18)21/h5-6,8,10,25H,4,7,9,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.8 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -4.80693	SlogP: 3.88478	Reactive groups: 0

Topological Properties
Globularity: 0.0677253	Sterimol/B1: 3.32649	Sterimol/B2: 4.28213	Sterimol/B3: 5.78922
Sterimol/B4: 7.66377	Sterimol/L: 20.3501

Surface and Volume Properties
Accessible surface: 740.26	Positive charged surface: 452.813	Negative charged surface: 282.578	Volume: 398.375
Hydrophobic surface: 579.133	Hydrophilic surface: 161.127

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.