MMsINC Database Search


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MMsINC code: MMs02880066

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)N(CCCC)C

InChI:

InChI=1/C12H18N2O/c1-3-4-10-14(2)12(15)13-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2752 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.3664	SlogP: 2.9504	Reactive groups: 0

Topological Properties
Globularity: 0.0407063	Sterimol/B1: 2.30634	Sterimol/B2: 3.11288	Sterimol/B3: 3.77837
Sterimol/B4: 6.13498	Sterimol/L: 14.7899

Surface and Volume Properties
Accessible surface: 458.344	Positive charged surface: 324.862	Negative charged surface: 133.481	Volume: 222.5
Hydrophobic surface: 405.041	Hydrophilic surface: 53.303

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.