MMsINC Database Search


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MMsINC code: MMs00099609

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(C)c1cc(ccc1)CNCc1ccccc1

InChI:

InChI=1/C15H17NO/c1-17-15-9-5-8-14(10-15)12-16-11-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2151 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.94366	SlogP: 3.5178	Reactive groups: 0

Topological Properties
Globularity: 0.089612	Sterimol/B1: 2.62823	Sterimol/B2: 3.14262	Sterimol/B3: 4.16704
Sterimol/B4: 5.90251	Sterimol/L: 15.1298

Surface and Volume Properties
Accessible surface: 500.066	Positive charged surface: 333.519	Negative charged surface: 166.546	Volume: 244.875
Hydrophobic surface: 465.328	Hydrophilic surface: 34.738

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

MMs00099610
ASINEX-ZINC00250782