MMsINC Database Search


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MMsINC code: MMs00549215

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O(CCNc1cc(NCC(O)C)ccc1[N+](=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C19H25N3O4/c1-3-15-4-7-17(8-5-15)26-11-10-20-18-12-16(21-13-14(2)23)6-9-19(18)22(24)25/h4-9,12,14,20-21,23H,3,10-11,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.954 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -4.72656	SlogP: 3.44077	Reactive groups: 0

Topological Properties
Globularity: 0.0326222	Sterimol/B1: 2.87303	Sterimol/B2: 3.2577	Sterimol/B3: 3.91521
Sterimol/B4: 7.75933	Sterimol/L: 21.6245

Surface and Volume Properties
Accessible surface: 676.136	Positive charged surface: 421.948	Negative charged surface: 254.188	Volume: 349.5
Hydrophobic surface: 483.141	Hydrophilic surface: 192.995

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