MMsINC Database Search


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MMsINC code: MMs02856270

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(CC)c1c(cc(cc1CCC)C(=O)N)CCC

InChI:

InChI=1/C15H23NO2/c1-4-7-11-9-13(15(16)17)10-12(8-5-2)14(11)18-6-3/h9-10H,4-8H2,1-3H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5475 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -4.39641	SlogP: 3.08914	Reactive groups: 0

Topological Properties
Globularity: 0.087837	Sterimol/B1: 2.50926	Sterimol/B2: 3.53712	Sterimol/B3: 5.72063
Sterimol/B4: 6.59523	Sterimol/L: 12.9634

Surface and Volume Properties
Accessible surface: 510.322	Positive charged surface: 351.657	Negative charged surface: 158.665	Volume: 268.5
Hydrophobic surface: 335.24	Hydrophilic surface: 175.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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.