MMsINC Database Search


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MMsINC code: MMs00976071

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccccc1OC)C(C)C

InChI:

InChI=1/C18H22N2O2/c1-13(2)15-12-22-18(19-15)16-8-6-10-20(16)11-14-7-4-5-9-17(14)21-3/h4-10,13,15H,11-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6101 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.0494	SlogP: 3.6128	Reactive groups: 0

Topological Properties
Globularity: 0.0695158	Sterimol/B1: 2.33398	Sterimol/B2: 4.64772	Sterimol/B3: 5.06774
Sterimol/B4: 5.84761	Sterimol/L: 15.5141

Surface and Volume Properties
Accessible surface: 548.085	Positive charged surface: 382.586	Negative charged surface: 165.499	Volume: 307
Hydrophobic surface: 469.318	Hydrophilic surface: 78.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.