MMsINC Database Search


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MMsINC code: MMs03652264

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C(N)c1cc(n(CCC)c1C)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C20H28N2O/c1-4-6-7-8-16-9-11-17(12-10-16)19-14-18(20(21)23)15(3)22(19)13-5-2/h9-12,14H,4-8,13H2,1-3H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.361 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -5.74658	SlogP: 4.97149	Reactive groups: 0

Topological Properties
Globularity: 0.0407159	Sterimol/B1: 2.51268	Sterimol/B2: 4.31146	Sterimol/B3: 5.6228
Sterimol/B4: 6.13626	Sterimol/L: 18.173

Surface and Volume Properties
Accessible surface: 622.394	Positive charged surface: 416.14	Negative charged surface: 206.254	Volume: 338.75
Hydrophobic surface: 467.937	Hydrophilic surface: 154.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.