MMsINC Database Search


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MMsINC code: MMs02440510

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O1CC1Cn1c2c(c3c1cccc3)cc1c(ccnc1C)c2C

InChI:

InChI=1/C20H18N2O/c1-12-15-7-8-21-13(2)17(15)9-18-16-5-3-4-6-19(16)22(20(12)18)10-14-11-23-14/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.872 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.80055	SlogP: 4.62474	Reactive groups: 1

Topological Properties
Globularity: 0.0439026	Sterimol/B1: 2.21597	Sterimol/B2: 2.62772	Sterimol/B3: 3.5259
Sterimol/B4: 9.26149	Sterimol/L: 12.9378

Surface and Volume Properties
Accessible surface: 530.211	Positive charged surface: 295.422	Negative charged surface: 212.558	Volume: 301
Hydrophobic surface: 495.772	Hydrophilic surface: 34.439

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.