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MMsINC code: MMs01446536

Type: Neutral
Formula: C₁₈H₂₂N₃O₃+

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O3/c1-20(2)17(15-6-4-3-5-7-15)13-19-18(22)12-14-8-10-16(11-9-14)21(23)24/h3-11,17H,12-13H2,1-2H3,(H,19,22)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8942 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.02411	SlogP: 1.23477	Reactive groups: 0

Topological Properties
Globularity: 0.0936883	Sterimol/B1: 2.27357	Sterimol/B2: 3.95777	Sterimol/B3: 4.00237
Sterimol/B4: 6.54506	Sterimol/L: 18.1073

Surface and Volume Properties
Accessible surface: 589.445	Positive charged surface: 373.189	Negative charged surface: 216.256	Volume: 325.125
Hydrophobic surface: 446.158	Hydrophilic surface: 143.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs01446537
ENAMINE-ZINC03444730