MMsINC Database Search


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MMsINC code: MMs02697748

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O1CCCC1CNC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C14H19NO2/c1-10-5-6-13(11(2)8-10)14(16)15-9-12-4-3-7-17-12/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0772 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.17387	SlogP: 2.21224	Reactive groups: 0

Topological Properties
Globularity: 0.0370659	Sterimol/B1: 2.65909	Sterimol/B2: 3.12162	Sterimol/B3: 3.28334
Sterimol/B4: 6.1044	Sterimol/L: 15.6038

Surface and Volume Properties
Accessible surface: 487.157	Positive charged surface: 346.29	Negative charged surface: 140.867	Volume: 242.75
Hydrophobic surface: 448.6	Hydrophilic surface: 38.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.