MMsINC Database Search


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MMsINC code: MMs00071443

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C1NCCN(Cc2ccc(cc2)C)C1CC(O)=O

InChI:

InChI=1/C14H18N2O3/c1-10-2-4-11(5-3-10)9-16-7-6-15-14(19)12(16)8-13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2241 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.92942	SlogP: 1.03652	Reactive groups: 0

Topological Properties
Globularity: 0.141889	Sterimol/B1: 2.81248	Sterimol/B2: 4.43523	Sterimol/B3: 4.9028
Sterimol/B4: 4.96714	Sterimol/L: 13.6778

Surface and Volume Properties
Accessible surface: 472.56	Positive charged surface: 318.491	Negative charged surface: 154.069	Volume: 252.75
Hydrophobic surface: 332.698	Hydrophilic surface: 139.862

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.