MMsINC Database Search


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MMsINC code: MMs01436130

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)N(Cc1ccccc1)C)=O

InChI:

InChI=1/C21H24N2O5/c1-3-27-18-12-8-7-11-17(18)21(26)22-13-20(25)28-15-19(24)23(2)14-16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1539 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.15125	SlogP: 2.2833	Reactive groups: 1

Topological Properties
Globularity: 0.0340869	Sterimol/B1: 2.06046	Sterimol/B2: 3.18146	Sterimol/B3: 4.84169
Sterimol/B4: 8.45498	Sterimol/L: 20.365

Surface and Volume Properties
Accessible surface: 704.32	Positive charged surface: 466.075	Negative charged surface: 238.245	Volume: 372.5
Hydrophobic surface: 561.199	Hydrophilic surface: 143.121

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.