MMsINC Database Search


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MMsINC code: MMs03750032

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C18H27NO2/c1-13(2)12-21-17-7-5-16(6-8-17)18(20)19-10-14(3)9-15(4)11-19/h5-8,13-15H,9-12H2,1-4H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5277 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -3.36384	SlogP: 3.8395	Reactive groups: 0

Topological Properties
Globularity: 0.0812182	Sterimol/B1: 2.0152	Sterimol/B2: 3.06433	Sterimol/B3: 4.59034
Sterimol/B4: 7.00623	Sterimol/L: 16.5012

Surface and Volume Properties
Accessible surface: 576.042	Positive charged surface: 412.168	Negative charged surface: 163.874	Volume: 312.125
Hydrophobic surface: 465.392	Hydrophilic surface: 110.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.