MMsINC Database Search


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MMsINC code: MMs00098656

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O(Cc1nc2c(n1Cc1c3c(ccc1)cccc3)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8048 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.29239	SlogP: 4.917	Reactive groups: 0

Topological Properties
Globularity: 0.13456	Sterimol/B1: 2.78196	Sterimol/B2: 4.18751	Sterimol/B3: 5.85003
Sterimol/B4: 6.37745	Sterimol/L: 12.4724

Surface and Volume Properties
Accessible surface: 514.994	Positive charged surface: 316.661	Negative charged surface: 189.282	Volume: 304.5
Hydrophobic surface: 466.704	Hydrophilic surface: 48.29

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.