MMsINC Database Search


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MMsINC code: MMs00374383

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O(C)c1cc(C)c(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C22H25N3O4/c1-14-13-16(29-4)5-6-17(14)20(26)18-19(15-7-9-23-10-8-15)25(12-11-24(2)3)22(28)21(18)27/h5-10,13,19,27H,11-12H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.062 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -3.02665	SlogP: 2.63402	Reactive groups: 1

Topological Properties
Globularity: 0.136052	Sterimol/B1: 2.5114	Sterimol/B2: 3.14563	Sterimol/B3: 5.9947
Sterimol/B4: 7.24833	Sterimol/L: 15.8671

Surface and Volume Properties
Accessible surface: 615.836	Positive charged surface: 464.972	Negative charged surface: 150.865	Volume: 381.5
Hydrophobic surface: 477.289	Hydrophilic surface: 138.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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