MMsINC Database Search


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MMsINC code: MMs02386045

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(Nc1ccccc1)C(CCCCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1261 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -4.57397	SlogP: 4.2316	Reactive groups: 0

Topological Properties
Globularity: 0.0354196	Sterimol/B1: 2.6942	Sterimol/B2: 3.79475	Sterimol/B3: 3.88811
Sterimol/B4: 4.24033	Sterimol/L: 18.302

Surface and Volume Properties
Accessible surface: 530.567	Positive charged surface: 367.282	Negative charged surface: 163.285	Volume: 261.75
Hydrophobic surface: 454.545	Hydrophilic surface: 76.022

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.