MMsINC Database Search


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MMsINC code: MMs00906925

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NCC=C)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C21H20N2O/c1-3-14-22-21(24)19-16(4-2)20(15-10-6-5-7-11-15)23-18-13-9-8-12-17(18)19/h3,5-13H,1,4,14H2,2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3585 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.68665	SlogP: 4.37997	Reactive groups: 0

Topological Properties
Globularity: 0.0999061	Sterimol/B1: 2.86477	Sterimol/B2: 3.04441	Sterimol/B3: 4.43337
Sterimol/B4: 9.60396	Sterimol/L: 14.8417

Surface and Volume Properties
Accessible surface: 576.974	Positive charged surface: 327.832	Negative charged surface: 243.168	Volume: 325.875
Hydrophobic surface: 456.036	Hydrophilic surface: 120.938

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.