MMsINC Database Search


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MMsINC code: MMs02273923

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

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

InChI:

InChI=1/C13H19NO/c1-4-12(13(15)14-10(2)3)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5678 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.96389	SlogP: 2.7048	Reactive groups: 0

Topological Properties
Globularity: 0.133962	Sterimol/B1: 2.38024	Sterimol/B2: 3.53552	Sterimol/B3: 4.03064
Sterimol/B4: 6.5185	Sterimol/L: 13.0899

Surface and Volume Properties
Accessible surface: 454.005	Positive charged surface: 301.821	Negative charged surface: 152.185	Volume: 226.375
Hydrophobic surface: 364.313	Hydrophilic surface: 89.692

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.