MMsINC Database Search


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MMsINC code: MMs00831005

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)C

InChI:

InChI=1/C13H16N2O/c1-9-3-4-13-12(7-9)11(8-15-13)5-6-14-10(2)16/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2487 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.36366	SlogP: 2.15489	Reactive groups: 0

Topological Properties
Globularity: 0.0529763	Sterimol/B1: 1.97322	Sterimol/B2: 2.97273	Sterimol/B3: 3.7745
Sterimol/B4: 7.74589	Sterimol/L: 14.1137

Surface and Volume Properties
Accessible surface: 469.6	Positive charged surface: 299.508	Negative charged surface: 165.594	Volume: 226.25
Hydrophobic surface: 363.173	Hydrophilic surface: 106.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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.