MMsINC Database Search


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MMsINC code: MMs01241786

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

OCN(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C15H17NO/c17-13-16(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,17H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6512 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.52719	SlogP: 3.1714	Reactive groups: 0

Topological Properties
Globularity: 0.12814	Sterimol/B1: 2.13857	Sterimol/B2: 3.66225	Sterimol/B3: 3.87654
Sterimol/B4: 4.74716	Sterimol/L: 13.9585

Surface and Volume Properties
Accessible surface: 467.632	Positive charged surface: 293.712	Negative charged surface: 173.92	Volume: 242
Hydrophobic surface: 413.074	Hydrophilic surface: 54.558

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: no related molecules available.