MMsINC Database Search


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MMsINC code: MMs02091483

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC

InChI:

InChI=1/C13H19NO2/c1-4-14(5-2)12-9-7-11(8-10-12)13(15)16-6-3/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8066 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.67565	SlogP: 2.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0445247	Sterimol/B1: 2.1757	Sterimol/B2: 2.46669	Sterimol/B3: 3.92151
Sterimol/B4: 6.47207	Sterimol/L: 14.7338

Surface and Volume Properties
Accessible surface: 474.894	Positive charged surface: 330.149	Negative charged surface: 144.745	Volume: 238.625
Hydrophobic surface: 355.794	Hydrophilic surface: 119.1

Pharmacophoric Properties
Hydrogen bond donors: 0	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.