MMsINC Database Search


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MMsINC code: MMs00598130

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(NC1CCCC1)Nc1ccccc1

InChI:

InChI=1/C12H16N2O/c15-12(14-11-8-4-5-9-11)13-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5961 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.38411	SlogP: 2.7507	Reactive groups: 0

Topological Properties
Globularity: 0.0636848	Sterimol/B1: 3.11287	Sterimol/B2: 3.51369	Sterimol/B3: 3.67796
Sterimol/B4: 4.20066	Sterimol/L: 14.31

Surface and Volume Properties
Accessible surface: 437.714	Positive charged surface: 297.985	Negative charged surface: 139.729	Volume: 212.125
Hydrophobic surface: 380.472	Hydrophilic surface: 57.242

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.