MMsINC Database Search


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MMsINC code: MMs00333399

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C13H14N2O/c1-9(16)15-7-6-13-11(8-15)10-4-2-3-5-12(10)14-13/h2-5,14H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0408 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.05907	SlogP: 2.33887	Reactive groups: 0

Topological Properties
Globularity: 0.0498885	Sterimol/B1: 2.04783	Sterimol/B2: 3.55665	Sterimol/B3: 3.98542
Sterimol/B4: 4.66186	Sterimol/L: 13.5208

Surface and Volume Properties
Accessible surface: 416.154	Positive charged surface: 269.515	Negative charged surface: 141.4	Volume: 213.25
Hydrophobic surface: 344.471	Hydrophilic surface: 71.683

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