MMsINC Database Search


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MMsINC code: MMs03158589

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NCCC)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C13H16N2O/c1-3-6-14-13(16)12-8-10-7-9(2)4-5-11(10)15-12/h4-5,7-8,15H,3,6H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8381 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.97673	SlogP: 2.61612	Reactive groups: 0

Topological Properties
Globularity: 0.0113179	Sterimol/B1: 2.37641	Sterimol/B2: 2.51333	Sterimol/B3: 3.97202
Sterimol/B4: 4.27205	Sterimol/L: 16.3161

Surface and Volume Properties
Accessible surface: 464.216	Positive charged surface: 291.323	Negative charged surface: 167.333	Volume: 224.5
Hydrophobic surface: 371.919	Hydrophilic surface: 92.297

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.