MMsINC Database Search


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MMsINC code: MMs00627000

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(NCCc1ccccc1)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O3/c1-13(15-7-9-16(10-8-15)19(21)22)17(20)18-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6943 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.41385	SlogP: 3.05717	Reactive groups: 0

Topological Properties
Globularity: 0.0749531	Sterimol/B1: 2.1116	Sterimol/B2: 2.73432	Sterimol/B3: 4.62533
Sterimol/B4: 6.80741	Sterimol/L: 18.0581

Surface and Volume Properties
Accessible surface: 569.122	Positive charged surface: 302.541	Negative charged surface: 266.58	Volume: 289.875
Hydrophobic surface: 433.032	Hydrophilic surface: 136.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.