MMsINC Database Search


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MMsINC code: MMs02569251

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

Oc1ccc(cc1C=1NNC(C=1)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C20H18N2O/c1-13-9-10-20(23)17(11-13)19-12-18(21-22-19)16-8-4-6-14-5-2-3-7-15(14)16/h2-12,18,21-23H,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.942 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.11906	SlogP: 4.13932	Reactive groups: 0

Topological Properties
Globularity: 0.0851852	Sterimol/B1: 3.34704	Sterimol/B2: 4.0109	Sterimol/B3: 4.25454
Sterimol/B4: 5.29844	Sterimol/L: 16.1183

Surface and Volume Properties
Accessible surface: 550.539	Positive charged surface: 324.194	Negative charged surface: 216.844	Volume: 303.125
Hydrophobic surface: 459.235	Hydrophilic surface: 91.304

Pharmacophoric Properties
Hydrogen bond donors: 3	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.