MMsINC Database Search


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MMsINC code: MMs03333640

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CC)CC)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6061 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.65044	SlogP: 2.53387	Reactive groups: 0

Topological Properties
Globularity: 0.087089	Sterimol/B1: 2.00759	Sterimol/B2: 2.7666	Sterimol/B3: 3.90789
Sterimol/B4: 7.02795	Sterimol/L: 13.2909

Surface and Volume Properties
Accessible surface: 453.777	Positive charged surface: 309.895	Negative charged surface: 143.882	Volume: 228.25
Hydrophobic surface: 389.625	Hydrophilic surface: 64.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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.