MMsINC Database Search


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MMsINC code: MMs02702264

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H21N3O3/c1-4-20(5-2)14-10-11-16(13(3)12-14)19-18(22)15-8-6-7-9-17(15)21(23)24/h6-12H,4-5H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.379 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.8874	SlogP: 4.00172	Reactive groups: 0

Topological Properties
Globularity: 0.092201	Sterimol/B1: 2.41751	Sterimol/B2: 3.11642	Sterimol/B3: 5.8966
Sterimol/B4: 7.03694	Sterimol/L: 16.4092

Surface and Volume Properties
Accessible surface: 580.913	Positive charged surface: 337.839	Negative charged surface: 243.074	Volume: 319.875
Hydrophobic surface: 432.686	Hydrophilic surface: 148.227

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

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.