MMsINC Database Search


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MMsINC code: MMs01417366

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H25N3O4/c1-4-24(5-2)19-12-6-16(7-13-19)21(27)28-14-20(26)23-18-10-8-17(9-11-18)22-15(3)25/h6-13H,4-5,14H2,1-3H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.735 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.55432	SlogP: 3.2867	Reactive groups: 0

Topological Properties
Globularity: 0.0231156	Sterimol/B1: 2.07019	Sterimol/B2: 2.57284	Sterimol/B3: 4.86728
Sterimol/B4: 7.95364	Sterimol/L: 22.6114

Surface and Volume Properties
Accessible surface: 714.191	Positive charged surface: 454.809	Negative charged surface: 259.383	Volume: 376
Hydrophobic surface: 515.574	Hydrophilic surface: 198.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.