MMsINC Database Search


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MMsINC code: MMs02693156

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CC)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C13H19NO/c1-5-11(4)14-13(15)12-7-9(2)6-10(3)8-12/h6-8,11H,5H2,1-4H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0772 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.33504	SlogP: 2.83174	Reactive groups: 0

Topological Properties
Globularity: 0.0983682	Sterimol/B1: 2.19355	Sterimol/B2: 3.88116	Sterimol/B3: 5.07349
Sterimol/B4: 5.36465	Sterimol/L: 13.0857

Surface and Volume Properties
Accessible surface: 467.898	Positive charged surface: 302.754	Negative charged surface: 165.144	Volume: 228
Hydrophobic surface: 393.659	Hydrophilic surface: 74.239

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.