MMsINC Database Search


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MMsINC code: MMs00473084

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NC1CC1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C13H16N2O/c16-13(15-11-5-6-11)12-7-9-3-1-2-4-10(9)8-14-12/h1-4,11-12,14H,5-8H2,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3147 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.0342	SlogP: 1.24587	Reactive groups: 0

Topological Properties
Globularity: 0.0445116	Sterimol/B1: 2.44416	Sterimol/B2: 3.18502	Sterimol/B3: 3.3127
Sterimol/B4: 5.90948	Sterimol/L: 14.6599

Surface and Volume Properties
Accessible surface: 455.546	Positive charged surface: 296.298	Negative charged surface: 159.249	Volume: 221.375
Hydrophobic surface: 340.711	Hydrophilic surface: 114.835

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.