MMsINC Database Search


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MMsINC code: MMs01310343

Type: Neutral
Formula: C₂₀H₃₀N₂O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)N1CCCCC1CC

InChI:

InChI=1/C20H30N2O/c1-6-18-12-7-8-13-22(18)19(23)21-20(4,5)17-11-9-10-16(14-17)15(2)3/h9-11,14,18H,2,6-8,12-13H2,1,3-5H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5789 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -4.63088	SlogP: 5.2404	Reactive groups: 0

Topological Properties
Globularity: 0.0898644	Sterimol/B1: 3.69528	Sterimol/B2: 3.76982	Sterimol/B3: 3.84344
Sterimol/B4: 6.26797	Sterimol/L: 15.0529

Surface and Volume Properties
Accessible surface: 599.446	Positive charged surface: 419.433	Negative charged surface: 180.013	Volume: 341.75
Hydrophobic surface: 506.189	Hydrophilic surface: 93.257

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.