MMsINC Database Search


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MMsINC code: MMs02842857

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OC(CN1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H21NO/c19-17(13-18-11-4-1-5-12-18)16-10-6-8-14-7-2-3-9-15(14)16/h2-3,6-10,17,19H,1,4-5,11-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4825 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.68582	SlogP: 3.4546	Reactive groups: 0

Topological Properties
Globularity: 0.0685216	Sterimol/B1: 2.67539	Sterimol/B2: 3.08399	Sterimol/B3: 3.77216
Sterimol/B4: 7.21992	Sterimol/L: 14.3517

Surface and Volume Properties
Accessible surface: 499.911	Positive charged surface: 327.511	Negative charged surface: 162.462	Volume: 270
Hydrophobic surface: 462.163	Hydrophilic surface: 37.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02842858
PUBCHEM-ZINC02000570