MMsINC Database Search


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MMsINC code: MMs02048958

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1ccc(N2CC(NC(=O)N(Cc3ccccc3)CCO)CC2=O)cc1

InChI:

InChI=1/C21H25N3O4/c1-28-19-9-7-18(8-10-19)24-15-17(13-20(24)26)22-21(27)23(11-12-25)14-16-5-3-2-4-6-16/h2-10,17,25H,11-15H2,1H3,(H,22,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5589 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -3.03528	SlogP: 2.271	Reactive groups: 0

Topological Properties
Globularity: 0.118773	Sterimol/B1: 2.76419	Sterimol/B2: 4.46372	Sterimol/B3: 6.37482
Sterimol/B4: 6.53607	Sterimol/L: 18.3576

Surface and Volume Properties
Accessible surface: 669.717	Positive charged surface: 461.592	Negative charged surface: 208.124	Volume: 374.25
Hydrophobic surface: 551.174	Hydrophilic surface: 118.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.