MMsINC Database Search


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MMsINC code: MMs00867878

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O(CCNc1cc(nc2c1cc(cc2)C)C)C

InChI:

InChI=1/C14H18N2O/c1-10-4-5-13-12(8-10)14(9-11(2)16-13)15-6-7-17-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.975 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.69983	SlogP: 2.90994	Reactive groups: 0

Topological Properties
Globularity: 0.0380424	Sterimol/B1: 1.969	Sterimol/B2: 2.72232	Sterimol/B3: 3.1746
Sterimol/B4: 9.87811	Sterimol/L: 13.4717

Surface and Volume Properties
Accessible surface: 494.913	Positive charged surface: 359.019	Negative charged surface: 130.584	Volume: 242.875
Hydrophobic surface: 459.406	Hydrophilic surface: 35.507

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.