MMsINC Database Search


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MMsINC code: MMs00841804

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C1NCCCN1Cc1ccc(cc1)C

InChI:

InChI=1/C12H16N2O/c1-10-3-5-11(6-4-10)9-14-8-2-7-13-12(14)15/h3-6H,2,7-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.161963 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.09077	SlogP: 2.17672	Reactive groups: 0

Topological Properties
Globularity: 0.156233	Sterimol/B1: 2.62267	Sterimol/B2: 3.41359	Sterimol/B3: 4.35226
Sterimol/B4: 4.98903	Sterimol/L: 12.9009

Surface and Volume Properties
Accessible surface: 421.582	Positive charged surface: 301.761	Negative charged surface: 119.822	Volume: 211.5
Hydrophobic surface: 353.047	Hydrophilic surface: 68.535

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.