MMsINC Database Search


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MMsINC code: MMs01643784

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1cc(ccc1C)C

InChI:

InChI=1/C20H20N2O2/c1-12-9-10-13(2)16(11-12)18-17(14(3)21-20(24)22-18)19(23)15-7-5-4-6-8-15/h4-11,18H,1-3H3,(H2,21,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5274 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.15648	SlogP: 3.90974	Reactive groups: 1

Topological Properties
Globularity: 0.551017	Sterimol/B1: 2.51625	Sterimol/B2: 4.55557	Sterimol/B3: 7.13548
Sterimol/B4: 7.18374	Sterimol/L: 10.99

Surface and Volume Properties
Accessible surface: 526.92	Positive charged surface: 306.247	Negative charged surface: 220.673	Volume: 317.125
Hydrophobic surface: 410.03	Hydrophilic surface: 116.89

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.