MMsINC Database Search


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MMsINC code: MMs01942909

Type: Neutral
Formula: C₁₈H₂₁N₅O₅

SMILES:

O1CCN(CC1)c1nc(C)c([N+](=O)[O-])c(n1)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H21N5O5/c1-3-28-17(24)13-4-6-14(7-5-13)20-16-15(23(25)26)12(2)19-18(21-16)22-8-10-27-11-9-22/h4-7H,3,8-11H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.637 kcal/mol

Physical Properties
Molecular Weight: 387.396 g/mol	logS: -4.85251	SlogP: 2.45012	Reactive groups: 0

Topological Properties
Globularity: 0.0367287	Sterimol/B1: 2.53996	Sterimol/B2: 3.87495	Sterimol/B3: 5.91762
Sterimol/B4: 6.56876	Sterimol/L: 17.8456

Surface and Volume Properties
Accessible surface: 651.225	Positive charged surface: 429.359	Negative charged surface: 221.867	Volume: 350.875
Hydrophobic surface: 463.484	Hydrophilic surface: 187.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.