MMsINC Database Search


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MMsINC code: MMs02660567

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

OCCN1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C16H17NO/c18-12-11-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4106 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.15251	SlogP: 2.91554	Reactive groups: 0

Topological Properties
Globularity: 0.357408	Sterimol/B1: 3.18652	Sterimol/B2: 3.19399	Sterimol/B3: 5.2715
Sterimol/B4: 5.96011	Sterimol/L: 12.226

Surface and Volume Properties
Accessible surface: 448.998	Positive charged surface: 297.755	Negative charged surface: 151.243	Volume: 247.5
Hydrophobic surface: 405.571	Hydrophilic surface: 43.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.