MMsINC Database Search


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MMsINC code: MMs01672287

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

OCCNC(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C12H18N2O2/c1-9-3-5-11(6-4-9)14-12(16)10(2)13-7-8-15/h3-6,10,13,15H,7-8H2,1-2H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9119 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -1.9525	SlogP: 0.90392	Reactive groups: 0

Topological Properties
Globularity: 0.0560829	Sterimol/B1: 3.08046	Sterimol/B2: 3.30998	Sterimol/B3: 3.5162
Sterimol/B4: 5.01393	Sterimol/L: 15.5043

Surface and Volume Properties
Accessible surface: 479.848	Positive charged surface: 330.059	Negative charged surface: 149.788	Volume: 227.5
Hydrophobic surface: 358.698	Hydrophilic surface: 121.15

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.