MMsINC Database Search


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MMsINC code: MMs03217332

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CCc1ccc(N)cc1

InChI:

InChI=1/C14H14N2O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(17)18/h3-10H,1-2,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0931 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -4.38729	SlogP: 2.96214	Reactive groups: 0

Topological Properties
Globularity: 0.0191279	Sterimol/B1: 2.39946	Sterimol/B2: 2.42393	Sterimol/B3: 3.04505
Sterimol/B4: 4.82281	Sterimol/L: 16.3663

Surface and Volume Properties
Accessible surface: 474.392	Positive charged surface: 246.97	Negative charged surface: 227.422	Volume: 234.375
Hydrophobic surface: 329.232	Hydrophilic surface: 145.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.