MMsINC Database Search


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MMsINC code: MMs03205560

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1C(NCC1c1ccc([N+](=O)[O-])cc1)(CC)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-2-17(14-6-4-3-5-7-14)18-12-16(22-17)13-8-10-15(11-9-13)19(20)21/h3-11,16,18H,2,12H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0387 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.55993	SlogP: 3.9257	Reactive groups: 0

Topological Properties
Globularity: 0.12035	Sterimol/B1: 2.45053	Sterimol/B2: 3.20512	Sterimol/B3: 4.65357
Sterimol/B4: 6.72994	Sterimol/L: 16.1395

Surface and Volume Properties
Accessible surface: 530.909	Positive charged surface: 285.374	Negative charged surface: 245.534	Volume: 286.375
Hydrophobic surface: 411.886	Hydrophilic surface: 119.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.