MMsINC Database Search


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MMsINC code: MMs02809459

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(Nc1ncccc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C20H26N2O/c1-19(2,3)15-11-14(12-16(13-15)20(4,5)6)18(23)22-17-9-7-8-10-21-17/h7-13H,1-6H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8159 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -6.44715	SlogP: 4.9289	Reactive groups: 0

Topological Properties
Globularity: 0.0649996	Sterimol/B1: 2.2571	Sterimol/B2: 3.60708	Sterimol/B3: 3.65422
Sterimol/B4: 9.6315	Sterimol/L: 15.4033

Surface and Volume Properties
Accessible surface: 599.334	Positive charged surface: 393.158	Negative charged surface: 206.175	Volume: 331.875
Hydrophobic surface: 441.127	Hydrophilic surface: 158.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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.