MMsINC Database Search


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MMsINC code: MMs02168452

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C1CCN(CC1)c1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C17H19N3O3/c1-23-16-7-3-2-5-14(16)13-8-11-19(12-9-13)17-15(20(21)22)6-4-10-18-17/h2-7,10,13H,8-9,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.587 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.46233	SlogP: 3.3824	Reactive groups: 0

Topological Properties
Globularity: 0.0551854	Sterimol/B1: 2.54509	Sterimol/B2: 3.55676	Sterimol/B3: 3.69042
Sterimol/B4: 7.43918	Sterimol/L: 15.6881

Surface and Volume Properties
Accessible surface: 549.916	Positive charged surface: 373.032	Negative charged surface: 176.884	Volume: 295.5
Hydrophobic surface: 467.605	Hydrophilic surface: 82.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.