MMsINC Database Search


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MMsINC code: MMs02430335

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(N1c2c(CC1c1c3c([nH]c1)cccc3)cccc2)\C=C/C

InChI:

InChI=1/C20H18N2O/c1-2-7-20(23)22-18-11-6-3-8-14(18)12-19(22)16-13-21-17-10-5-4-9-15(16)17/h2-11,13,19,21H,12H2,1H3/b7-2-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1043 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.54928	SlogP: 4.46987	Reactive groups: 0

Topological Properties
Globularity: 0.134774	Sterimol/B1: 2.56303	Sterimol/B2: 3.32466	Sterimol/B3: 4.53482
Sterimol/B4: 9.83696	Sterimol/L: 14.849

Surface and Volume Properties
Accessible surface: 547.392	Positive charged surface: 321.174	Negative charged surface: 224.83	Volume: 304.375
Hydrophobic surface: 476.521	Hydrophilic surface: 70.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.