MMsINC Database Search


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MMsINC code: MMs00458271

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

OCCCCCCCc1ccncc1

InChI:

InChI=1/C12H19NO/c14-11-5-3-1-2-4-6-12-7-9-13-10-8-12/h7-10,14H,1-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.429 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -2.22188	SlogP: 2.56687	Reactive groups: 0

Topological Properties
Globularity: 0.0493989	Sterimol/B1: 2.43103	Sterimol/B2: 2.81476	Sterimol/B3: 3.13082
Sterimol/B4: 4.81357	Sterimol/L: 16.2984

Surface and Volume Properties
Accessible surface: 473.627	Positive charged surface: 379.37	Negative charged surface: 94.2561	Volume: 217.375
Hydrophobic surface: 402.948	Hydrophilic surface: 70.679

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.