MMsINC Database Search


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MMsINC code: MMs00092305

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O1c2c(OCC1CNc1ncccc1)cccc2

InChI:

InChI=1/C14H14N2O2/c1-2-6-13-12(5-1)17-10-11(18-13)9-16-14-7-3-4-8-15-14/h1-8,11H,9-10H2,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7618 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.2784	SlogP: 2.3335	Reactive groups: 0

Topological Properties
Globularity: 0.0270101	Sterimol/B1: 2.59261	Sterimol/B2: 3.20275	Sterimol/B3: 3.53924
Sterimol/B4: 5.07167	Sterimol/L: 16.0346

Surface and Volume Properties
Accessible surface: 480.205	Positive charged surface: 317.887	Negative charged surface: 162.318	Volume: 234.625
Hydrophobic surface: 420.222	Hydrophilic surface: 59.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.