MMsINC Database Search


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MMsINC code: MMs00584854

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)NCCc1ccccc1

InChI:

InChI=1/C15H16N2O/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0221 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.25756	SlogP: 3.05077	Reactive groups: 0

Topological Properties
Globularity: 0.0479577	Sterimol/B1: 3.34041	Sterimol/B2: 3.42765	Sterimol/B3: 4.05147
Sterimol/B4: 4.44717	Sterimol/L: 16.9125

Surface and Volume Properties
Accessible surface: 506.123	Positive charged surface: 303.678	Negative charged surface: 202.444	Volume: 249.375
Hydrophobic surface: 438.976	Hydrophilic surface: 67.147

Pharmacophoric Properties
Hydrogen bond donors: 2	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.