MMsINC Database Search


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MMsINC code: MMs02692755

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C(=O)C1Cc2c(cc(nc2CC)CC)CC1)C

InChI:

InChI=1/C15H21NO2/c1-4-12-8-10-6-7-11(15(17)18-3)9-13(10)14(5-2)16-12/h8,11H,4-7,9H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0854 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.05583	SlogP: 2.48418	Reactive groups: 0

Topological Properties
Globularity: 0.0590417	Sterimol/B1: 2.36153	Sterimol/B2: 3.73233	Sterimol/B3: 4.01665
Sterimol/B4: 6.39873	Sterimol/L: 15.791

Surface and Volume Properties
Accessible surface: 502.941	Positive charged surface: 380.523	Negative charged surface: 122.418	Volume: 261.5
Hydrophobic surface: 421.385	Hydrophilic surface: 81.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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.