MMsINC Database Search


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MMsINC code: MMs01383944

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

OC(CNCC(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C13H20N2O2/c1-3-11-4-6-12(7-5-11)15-13(17)9-14-8-10(2)16/h4-7,10,14,16H,3,8-9H2,1-2H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3262 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -2.46772	SlogP: 1.15787	Reactive groups: 0

Topological Properties
Globularity: 0.0233521	Sterimol/B1: 2.18786	Sterimol/B2: 3.00795	Sterimol/B3: 3.74229
Sterimol/B4: 4.94092	Sterimol/L: 17.9208

Surface and Volume Properties
Accessible surface: 514.594	Positive charged surface: 362.903	Negative charged surface: 151.691	Volume: 248.625
Hydrophobic surface: 370.026	Hydrophilic surface: 144.568

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.