MMsINC Database Search


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MMsINC code: MMs03210771

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(Cc1ccc(OC)nc1)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C19H25NO2/c1-4-15(5-2)12-16-6-9-18(10-7-16)22-14-17-8-11-19(21-3)20-13-17/h6-11,13,15H,4-5,12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4523 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -5.35668	SlogP: 4.91427	Reactive groups: 0

Topological Properties
Globularity: 0.0459972	Sterimol/B1: 2.34906	Sterimol/B2: 3.55558	Sterimol/B3: 3.68054
Sterimol/B4: 6.42607	Sterimol/L: 19.9536

Surface and Volume Properties
Accessible surface: 608.259	Positive charged surface: 440.02	Negative charged surface: 168.238	Volume: 321.25
Hydrophobic surface: 529.767	Hydrophilic surface: 78.492

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.