MMsINC Database Search


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MMsINC code: MMs03154504

Type: Neutral
Formula: C₁₈H₂₆N₂O

SMILES:

O=C(N\N=C(/CCCC)\c1ccccc1)C1CCCCC1

InChI:

InChI=1/C18H26N2O/c1-2-3-14-17(15-10-6-4-7-11-15)19-20-18(21)16-12-8-5-9-13-16/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3,(H,20,21)/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3742 kcal/mol

Physical Properties
Molecular Weight: 286.419 g/mol	logS: -5.16314	SlogP: 4.2774	Reactive groups: 0

Topological Properties
Globularity: 0.0731636	Sterimol/B1: 2.20301	Sterimol/B2: 2.29302	Sterimol/B3: 4.54981
Sterimol/B4: 8.61725	Sterimol/L: 16.3831

Surface and Volume Properties
Accessible surface: 577.211	Positive charged surface: 402.159	Negative charged surface: 175.052	Volume: 309.125
Hydrophobic surface: 504.859	Hydrophilic surface: 72.352

Pharmacophoric Properties
Hydrogen bond donors: 1	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.