MMsINC Database Search


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MMsINC code: MMs01233444

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

o1cccc1-c1nc2c(n1Cc1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C21H20N2O/c1-15(2)17-11-9-16(10-12-17)14-23-19-7-4-3-6-18(19)22-21(23)20-8-5-13-24-20/h3-13,15H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8613 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -7.22396	SlogP: 5.7344	Reactive groups: 0

Topological Properties
Globularity: 0.136629	Sterimol/B1: 3.54929	Sterimol/B2: 4.46209	Sterimol/B3: 5.93683
Sterimol/B4: 7.0879	Sterimol/L: 14.0289

Surface and Volume Properties
Accessible surface: 576.123	Positive charged surface: 336.521	Negative charged surface: 239.603	Volume: 327.125
Hydrophobic surface: 503.208	Hydrophilic surface: 72.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.