MMsINC Database Search


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MMsINC code: MMs02914225

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(N(Cc1ccccc1)CC)C(CCC)C

InChI:

InChI=1/C15H23NO/c1-4-9-13(3)15(17)16(5-2)12-14-10-7-6-8-11-14/h6-8,10-11,13H,4-5,9,12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3249 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.19357	SlogP: 3.7377	Reactive groups: 0

Topological Properties
Globularity: 0.118786	Sterimol/B1: 3.58675	Sterimol/B2: 3.73006	Sterimol/B3: 3.92875
Sterimol/B4: 6.76192	Sterimol/L: 14.3918

Surface and Volume Properties
Accessible surface: 499.436	Positive charged surface: 335.721	Negative charged surface: 163.715	Volume: 262.375
Hydrophobic surface: 410.36	Hydrophilic surface: 89.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.