MMsINC Database Search


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MMsINC code: MMs01355347

Type: Tautomer
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C(NCC(N(C)C)c1ccccc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H21N3O3/c1-13-9-10-15(11-16(13)21(23)24)18(22)19-12-17(20(2)3)14-7-5-4-6-8-14/h4-11,17H,12H2,1-3H3,(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.834 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.1475	SlogP: 3.03142	Reactive groups: 0

Topological Properties
Globularity: 0.0579267	Sterimol/B1: 3.65724	Sterimol/B2: 3.68201	Sterimol/B3: 4.19499
Sterimol/B4: 5.7081	Sterimol/L: 17.5329

Surface and Volume Properties
Accessible surface: 581.325	Positive charged surface: 345.74	Negative charged surface: 235.585	Volume: 316.125
Hydrophobic surface: 471.325	Hydrophilic surface: 110

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01355346
ENAMINE-ZINC03294997