MMsINC Database Search


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MMsINC code: MMs01177639

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(N(Cc1ccccc1)C1CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O/c23-20(12-16-13-21-19-9-5-4-8-18(16)19)22(17-10-11-17)14-15-6-2-1-3-7-15/h1-9,13,17,21H,10-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.984 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.09667	SlogP: 4.16797	Reactive groups: 0

Topological Properties
Globularity: 0.105538	Sterimol/B1: 2.51266	Sterimol/B2: 3.52309	Sterimol/B3: 3.74658
Sterimol/B4: 9.10386	Sterimol/L: 13.6657

Surface and Volume Properties
Accessible surface: 561.553	Positive charged surface: 340.319	Negative charged surface: 217.934	Volume: 315.5
Hydrophobic surface: 458.387	Hydrophilic surface: 103.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.