MMsINC Database Search


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MMsINC code: MMs00746600

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O=C(Nc1cc(C)c(cc1)C)C(=O)NCC(CCCC)CC

InChI:

InChI=1/C18H28N2O2/c1-5-7-8-15(6-2)12-19-17(21)18(22)20-16-10-9-13(3)14(4)11-16/h9-11,15H,5-8,12H2,1-4H3,(H,19,21)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8509 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -5.49901	SlogP: 3.57454	Reactive groups: 0

Topological Properties
Globularity: 0.048609	Sterimol/B1: 2.27635	Sterimol/B2: 3.19598	Sterimol/B3: 4.80438
Sterimol/B4: 8.34235	Sterimol/L: 19.157

Surface and Volume Properties
Accessible surface: 630.205	Positive charged surface: 428.775	Negative charged surface: 201.43	Volume: 328.75
Hydrophobic surface: 491.805	Hydrophilic surface: 138.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.