MMsINC Database Search


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MMsINC code: MMs03003723

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NCCCCCC)c1cccnc1

InChI:

InChI=1/C12H18N2O/c1-2-3-4-5-9-14-12(15)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0582 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.34751	SlogP: 2.3917	Reactive groups: 0

Topological Properties
Globularity: 0.0159918	Sterimol/B1: 2.37539	Sterimol/B2: 2.37636	Sterimol/B3: 3.05613
Sterimol/B4: 4.51957	Sterimol/L: 17.1048

Surface and Volume Properties
Accessible surface: 473.595	Positive charged surface: 358.132	Negative charged surface: 115.463	Volume: 223.625
Hydrophobic surface: 391.717	Hydrophilic surface: 81.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.