MMsINC Database Search


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MMsINC code: MMs02004438

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O(C(=O)CNC(=O)C(=O)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2)CC

InChI:

InChI=1/C20H25N3O5/c1-4-22(5-2)17(24)13-23-12-15(14-9-7-8-10-16(14)23)19(26)20(27)21-11-18(25)28-6-3/h7-10,12H,4-6,11,13H2,1-3H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7015 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -3.50265	SlogP: 1.6381	Reactive groups: 1

Topological Properties
Globularity: 0.0426309	Sterimol/B1: 2.41789	Sterimol/B2: 4.45385	Sterimol/B3: 5.71638
Sterimol/B4: 8.54747	Sterimol/L: 20.3937

Surface and Volume Properties
Accessible surface: 696.546	Positive charged surface: 452.165	Negative charged surface: 238.253	Volume: 375.75
Hydrophobic surface: 476.821	Hydrophilic surface: 219.725

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.