MMsINC Database Search


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MMsINC code: MMs02052059

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N\N=C(\CCC)/c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H20N2O/c1-3-8-17(15-10-5-4-6-11-15)19-20-18(21)16-12-7-9-14(2)13-16/h4-7,9-13H,3,8H2,1-2H3,(H,20,21)/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7027 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -5.03522	SlogP: 3.92922	Reactive groups: 0

Topological Properties
Globularity: 0.0201273	Sterimol/B1: 2.03395	Sterimol/B2: 2.42698	Sterimol/B3: 3.13075
Sterimol/B4: 8.84259	Sterimol/L: 16.9903

Surface and Volume Properties
Accessible surface: 559.482	Positive charged surface: 313.99	Negative charged surface: 245.492	Volume: 294.75
Hydrophobic surface: 484.855	Hydrophilic surface: 74.627

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.