MMsINC Database Search


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MMsINC code: MMs02882326

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NCC(CCCC)CC)c1ccccc1

InChI:

InChI=1/C15H23NO/c1-3-5-9-13(4-2)12-16-15(17)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7414 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -4.32264	SlogP: 3.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0669769	Sterimol/B1: 2.42642	Sterimol/B2: 3.51827	Sterimol/B3: 4.72524
Sterimol/B4: 5.24276	Sterimol/L: 17.1429

Surface and Volume Properties
Accessible surface: 515.674	Positive charged surface: 339.816	Negative charged surface: 175.858	Volume: 261.875
Hydrophobic surface: 433.903	Hydrophilic surface: 81.771

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.