MMsINC Database Search


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MMsINC code: MMs03279013

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N\N=C\c1ccc(cc1)CCC)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O/c1-3-4-15-7-9-16(10-8-15)13-19-20-18(21)17-11-5-14(2)6-12-17/h5-13H,3-4H2,1-2H3,(H,20,21)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1022 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -5.51643	SlogP: 3.71139	Reactive groups: 0

Topological Properties
Globularity: 0.0114709	Sterimol/B1: 2.48191	Sterimol/B2: 3.368	Sterimol/B3: 3.50697
Sterimol/B4: 4.8207	Sterimol/L: 20.4823

Surface and Volume Properties
Accessible surface: 587.131	Positive charged surface: 355.229	Negative charged surface: 231.902	Volume: 298
Hydrophobic surface: 487.023	Hydrophilic surface: 100.108

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.