MMsINC Database Search


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MMsINC code: MMs01176316

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(N(Cc1ccccc1)C1CC1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C20H18N2O/c23-20(17-12-16-8-4-5-9-19(16)21-13-17)22(18-10-11-18)14-15-6-2-1-3-7-15/h1-9,12-13,18H,10-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.183 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.33384	SlogP: 4.306	Reactive groups: 0

Topological Properties
Globularity: 0.0622473	Sterimol/B1: 2.18556	Sterimol/B2: 3.21299	Sterimol/B3: 3.90121
Sterimol/B4: 8.0012	Sterimol/L: 15.4779

Surface and Volume Properties
Accessible surface: 551.473	Positive charged surface: 317.867	Negative charged surface: 227.982	Volume: 305.875
Hydrophobic surface: 466.867	Hydrophilic surface: 84.606

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.