MMsINC Database Search


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MMsINC code: MMs02521559

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O(CC)c1ccc(N2Cc3c(C2)cccc3)cc1

InChI:

InChI=1/C16H17NO/c1-2-18-16-9-7-15(8-10-16)17-11-13-5-3-4-6-14(13)12-17/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.394 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.58018	SlogP: 4.1383	Reactive groups: 0

Topological Properties
Globularity: 0.0238792	Sterimol/B1: 2.4543	Sterimol/B2: 3.50271	Sterimol/B3: 3.93828
Sterimol/B4: 4.35638	Sterimol/L: 16.5332

Surface and Volume Properties
Accessible surface: 489.798	Positive charged surface: 316.031	Negative charged surface: 173.768	Volume: 249.375
Hydrophobic surface: 445.736	Hydrophilic surface: 44.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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.