MMsINC Database Search


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MMsINC code: MMs00065580

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C(=O)NCC(C)C)C1CCCCC1

InChI:

InChI=1/C18H26N2O2/c1-13(2)12-19-17(21)15-9-6-10-16(11-15)20-18(22)14-7-4-3-5-8-14/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7806 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -4.31837	SlogP: 3.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0374694	Sterimol/B1: 2.11649	Sterimol/B2: 3.40155	Sterimol/B3: 4.03737
Sterimol/B4: 7.63537	Sterimol/L: 18.4445

Surface and Volume Properties
Accessible surface: 593.965	Positive charged surface: 414.885	Negative charged surface: 179.081	Volume: 315.5
Hydrophobic surface: 481.694	Hydrophilic surface: 112.271

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

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.