MMsINC Database Search


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MMsINC code: MMs02636304

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

O=C1N(c2c(C=C1c1nc3c(cc1)cccc3)cccc2)CC

InChI:

InChI=1/C20H16N2O/c1-2-22-19-10-6-4-8-15(19)13-16(20(22)23)18-12-11-14-7-3-5-9-17(14)21-18/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4751 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -4.95536	SlogP: 4.1419	Reactive groups: 0

Topological Properties
Globularity: 0.0159576	Sterimol/B1: 2.0538	Sterimol/B2: 2.46952	Sterimol/B3: 3.42902
Sterimol/B4: 7.92675	Sterimol/L: 16.3999

Surface and Volume Properties
Accessible surface: 548.298	Positive charged surface: 303.527	Negative charged surface: 238.284	Volume: 295.75
Hydrophobic surface: 482.365	Hydrophilic surface: 65.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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.