MMsINC Database Search


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MMsINC code: MMs03259335

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O(CC)c1cc(ccc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3918 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -2.87994	SlogP: 2.7157	Reactive groups: 1

Topological Properties
Globularity: 0.123418	Sterimol/B1: 4.54154	Sterimol/B2: 4.65197	Sterimol/B3: 6.26072
Sterimol/B4: 7.16127	Sterimol/L: 18.7524

Surface and Volume Properties
Accessible surface: 689.413	Positive charged surface: 503.727	Negative charged surface: 185.686	Volume: 385.875
Hydrophobic surface: 536.866	Hydrophilic surface: 152.547

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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