MMsINC Database Search


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MMsINC code: MMs01654560

Type: Neutral
Formula: C₁₇H₂₅N₃O₆

SMILES:

O(C)c1cc(NC(=O)CNC(C(CC)C)C(OC)=O)c(cc1[N+](=O)[O-])C

InChI:

InChI=1/C17H25N3O6/c1-6-10(2)16(17(22)26-5)18-9-15(21)19-12-8-14(25-4)13(20(23)24)7-11(12)3/h7-8,10,16,18H,6,9H2,1-5H3,(H,19,21)/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.076 kcal/mol

Physical Properties
Molecular Weight: 367.402 g/mol	logS: -4.00913	SlogP: 2.02762	Reactive groups: 0

Topological Properties
Globularity: 0.0932642	Sterimol/B1: 2.48976	Sterimol/B2: 5.32867	Sterimol/B3: 5.52383
Sterimol/B4: 7.19407	Sterimol/L: 18.5409

Surface and Volume Properties
Accessible surface: 643.294	Positive charged surface: 443.177	Negative charged surface: 200.117	Volume: 342.375
Hydrophobic surface: 461.743	Hydrophilic surface: 181.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.