MMsINC Database Search


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MMsINC code: MMs03243831

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CC)c1ccccc1)C(C)C

InChI:

InChI=1/C13H19NO/c1-4-12(14-13(15)10(2)3)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4966 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.47089	SlogP: 3.0054	Reactive groups: 0

Topological Properties
Globularity: 0.141615	Sterimol/B1: 2.18306	Sterimol/B2: 2.52823	Sterimol/B3: 4.50299
Sterimol/B4: 6.42529	Sterimol/L: 13.193

Surface and Volume Properties
Accessible surface: 439.129	Positive charged surface: 284.349	Negative charged surface: 154.78	Volume: 227.625
Hydrophobic surface: 360.513	Hydrophilic surface: 78.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.