MMsINC Database Search


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MMsINC code: MMs02356854

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)Cc1ccncc1CC)CC

InChI:

InChI=1/C11H15NO2/c1-3-9-8-12-6-5-10(9)7-11(13)14-4-2/h5-6,8H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3043 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.57284	SlogP: 1.74954	Reactive groups: 1

Topological Properties
Globularity: 0.104256	Sterimol/B1: 2.51101	Sterimol/B2: 2.77462	Sterimol/B3: 3.6702
Sterimol/B4: 7.30541	Sterimol/L: 12.5322

Surface and Volume Properties
Accessible surface: 426.199	Positive charged surface: 313.928	Negative charged surface: 112.272	Volume: 201.625
Hydrophobic surface: 331.011	Hydrophilic surface: 95.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.