MMsINC Database Search


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MMsINC code: MMs01257832

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)CCC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C21H21N3O5/c1-28-15-8-6-14(7-9-15)12-22-19(25)13-29-20(26)11-10-18-23-17-5-3-2-4-16(17)21(27)24-18/h2-9H,10-13H2,1H3,(H,22,25)(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7619 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.35431	SlogP: 2.3748	Reactive groups: 1

Topological Properties
Globularity: 0.0175809	Sterimol/B1: 2.58242	Sterimol/B2: 3.54733	Sterimol/B3: 4.77297
Sterimol/B4: 5.76657	Sterimol/L: 24.3952

Surface and Volume Properties
Accessible surface: 720.184	Positive charged surface: 475.706	Negative charged surface: 244.478	Volume: 367.375
Hydrophobic surface: 528.049	Hydrophilic surface: 192.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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.