MMsINC Database Search


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MMsINC code: MMs01500669

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(Cc2cc(ccc2C)C)C(=O)NC1C1CCCCC1

InChI:

InChI=1/C18H24N2O2/c1-12-8-9-13(2)15(10-12)11-20-17(21)16(19-18(20)22)14-6-4-3-5-7-14/h8-10,14,16H,3-7,11H2,1-2H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8858 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.9246	SlogP: 3.57054	Reactive groups: 0

Topological Properties
Globularity: 0.0645992	Sterimol/B1: 2.16769	Sterimol/B2: 2.90664	Sterimol/B3: 4.15053
Sterimol/B4: 7.58977	Sterimol/L: 15.4562

Surface and Volume Properties
Accessible surface: 541.442	Positive charged surface: 376.012	Negative charged surface: 165.429	Volume: 304
Hydrophobic surface: 462.819	Hydrophilic surface: 78.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.