MMsINC Database Search


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MMsINC code: MMs01688908

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(CCNC(C(=O)Nc1ccc(cc1[N+](=O)[O-])C)c1ccccc1)C

InChI:

InChI=1/C18H21N3O4/c1-13-8-9-15(16(12-13)21(23)24)20-18(22)17(19-10-11-25-2)14-6-4-3-5-7-14/h3-9,12,17,19H,10-11H2,1-2H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.03 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.5286	SlogP: 2.91452	Reactive groups: 0

Topological Properties
Globularity: 0.122393	Sterimol/B1: 3.40046	Sterimol/B2: 3.79093	Sterimol/B3: 5.30685
Sterimol/B4: 7.90738	Sterimol/L: 16.8595

Surface and Volume Properties
Accessible surface: 620.924	Positive charged surface: 396.98	Negative charged surface: 223.944	Volume: 326.875
Hydrophobic surface: 518.673	Hydrophilic surface: 102.251

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