MMsINC Database Search


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MMsINC code: MMs01901186

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

o1c2CCCCc2c2c1ccc(O)c2\C=N\C(C)(C)C

InChI:

InChI=1/C17H21NO2/c1-17(2,3)18-10-12-13(19)8-9-15-16(12)11-6-4-5-7-14(11)20-15/h8-10,19H,4-7H2,1-3H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7075 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.63958	SlogP: 4.23454	Reactive groups: 0

Topological Properties
Globularity: 0.0707608	Sterimol/B1: 2.36373	Sterimol/B2: 3.26921	Sterimol/B3: 4.88473
Sterimol/B4: 7.80515	Sterimol/L: 13.6841

Surface and Volume Properties
Accessible surface: 508.004	Positive charged surface: 354.849	Negative charged surface: 147.563	Volume: 278.375
Hydrophobic surface: 401.513	Hydrophilic surface: 106.491

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.