MMsINC Database Search


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MMsINC code: MMs00365081

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)-c1ccccc1)CCCCC

InChI:

InChI=1/C20H24N2O/c1-3-4-6-11-20(23)22-21-16(2)17-12-14-19(15-13-17)18-9-7-5-8-10-18/h5,7-10,12-15H,3-4,6,11H2,1-2H3,(H,22,23)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.96 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -6.25758	SlogP: 4.7741	Reactive groups: 0

Topological Properties
Globularity: 0.0289558	Sterimol/B1: 2.50824	Sterimol/B2: 3.25095	Sterimol/B3: 3.46178
Sterimol/B4: 9.25562	Sterimol/L: 18.4355

Surface and Volume Properties
Accessible surface: 623.97	Positive charged surface: 381.543	Negative charged surface: 232.874	Volume: 327.375
Hydrophobic surface: 541.931	Hydrophilic surface: 82.039

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.