MMsINC Database Search


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MMsINC code: MMs01539829

Type: Neutral
Formula: C₂₁H₂₉N₃O₄

SMILES:

O(CC)c1ccc(cc1)CN(C(=O)CN1C(=O)C2(NC1=O)CCCCCC2)C

InChI:

InChI=1/C21H29N3O4/c1-3-28-17-10-8-16(9-11-17)14-23(2)18(25)15-24-19(26)21(22-20(24)27)12-6-4-5-7-13-21/h8-11H,3-7,12-15H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5294 kcal/mol

Physical Properties
Molecular Weight: 387.48 g/mol	logS: -4.23292	SlogP: 2.9549	Reactive groups: 0

Topological Properties
Globularity: 0.0679746	Sterimol/B1: 2.18017	Sterimol/B2: 3.21404	Sterimol/B3: 4.59817
Sterimol/B4: 8.89329	Sterimol/L: 18.9591

Surface and Volume Properties
Accessible surface: 666.766	Positive charged surface: 472.02	Negative charged surface: 194.745	Volume: 375.125
Hydrophobic surface: 533.911	Hydrophilic surface: 132.855

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.