MMsINC Database Search


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MMsINC code: MMs03286945

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCCc1ccccc1)CC(C)C

InChI:

InChI=1/C13H19NO/c1-11(2)10-13(15)14-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4622 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.83205	SlogP: 2.39137	Reactive groups: 0

Topological Properties
Globularity: 0.0532135	Sterimol/B1: 3.00761	Sterimol/B2: 3.1062	Sterimol/B3: 3.44807
Sterimol/B4: 4.24438	Sterimol/L: 15.8818

Surface and Volume Properties
Accessible surface: 468.068	Positive charged surface: 317.154	Negative charged surface: 150.914	Volume: 228.5
Hydrophobic surface: 387.672	Hydrophilic surface: 80.396

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.