MMsINC Database Search


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MMsINC code: MMs02426525

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O(C)c1cc2c(CCC3C2(CCCC3C#N)C)cc1

InChI:

InChI=1/C17H21NO/c1-17-9-3-4-13(11-18)15(17)8-6-12-5-7-14(19-2)10-16(12)17/h5,7,10,13,15H,3-4,6,8-9H2,1-2H3/t13-,15+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7779 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -4.77729	SlogP: 3.83895	Reactive groups: 0

Topological Properties
Globularity: 0.110356	Sterimol/B1: 2.28859	Sterimol/B2: 2.44646	Sterimol/B3: 4.78977
Sterimol/B4: 6.22518	Sterimol/L: 14.2998

Surface and Volume Properties
Accessible surface: 469.896	Positive charged surface: 325.227	Negative charged surface: 144.669	Volume: 266.125
Hydrophobic surface: 378.531	Hydrophilic surface: 91.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.