MMsINC Database Search


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MMsINC code: MMs01095083

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(N\N=C(/CCCCC)\c1ccccc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.91 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -6.06566	SlogP: 4.70942	Reactive groups: 0

Topological Properties
Globularity: 0.0420326	Sterimol/B1: 2.85295	Sterimol/B2: 3.48012	Sterimol/B3: 3.9
Sterimol/B4: 8.01617	Sterimol/L: 17.8956

Surface and Volume Properties
Accessible surface: 611.917	Positive charged surface: 386.331	Negative charged surface: 225.587	Volume: 328.125
Hydrophobic surface: 542.001	Hydrophilic surface: 69.916

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.