MMsINC Database Search


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MMsINC code: MMs02938055

Type: Neutral
Formula: C₁₉H₁₉N₃O₇

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(=O)NCC(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C19H19N3O7/c1-28-16-7-5-14(6-8-16)19(25)21-10-17(23)20-11-18(24)29-12-13-3-2-4-15(9-13)22(26)27/h2-9H,10-12H2,1H3,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.118 kcal/mol

Physical Properties
Molecular Weight: 401.375 g/mol	logS: -4.72026	SlogP: 1.4592	Reactive groups: 1

Topological Properties
Globularity: 0.024027	Sterimol/B1: 1.969	Sterimol/B2: 3.94861	Sterimol/B3: 5.00271
Sterimol/B4: 7.19779	Sterimol/L: 23.1833

Surface and Volume Properties
Accessible surface: 706.225	Positive charged surface: 403.393	Negative charged surface: 302.832	Volume: 355.125
Hydrophobic surface: 464.431	Hydrophilic surface: 241.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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.