MMsINC Database Search


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MMsINC code: MMs01738922

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

OC(C(\N=C\c1ccc(N(C)C)cc1)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O4/c1-20(2)15-7-3-13(4-8-15)11-19-17(12-22)18(23)14-5-9-16(10-6-14)21(24)25/h3-11,17-18,22-23H,12H2,1-2H3/b19-11+/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.638 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.56622	SlogP: 2.2697	Reactive groups: 0

Topological Properties
Globularity: 0.110462	Sterimol/B1: 3.20954	Sterimol/B2: 4.48228	Sterimol/B3: 6.30235
Sterimol/B4: 6.81024	Sterimol/L: 14.7295

Surface and Volume Properties
Accessible surface: 603.599	Positive charged surface: 394.39	Negative charged surface: 209.209	Volume: 326.25
Hydrophobic surface: 434.727	Hydrophilic surface: 168.872

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.