MMsINC Database Search


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MMsINC code: MMs03193036

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)CCC

InChI:

InChI=1/C16H18N2O/c1-2-3-16(19)18-15-6-4-13(5-7-15)12-14-8-10-17-11-9-14/h4-11H,2-3,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7119 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.16956	SlogP: 3.41097	Reactive groups: 0

Topological Properties
Globularity: 0.0523391	Sterimol/B1: 3.2831	Sterimol/B2: 3.74746	Sterimol/B3: 3.962
Sterimol/B4: 4.57482	Sterimol/L: 16.7746

Surface and Volume Properties
Accessible surface: 522.458	Positive charged surface: 376.65	Negative charged surface: 145.809	Volume: 264.875
Hydrophobic surface: 439.035	Hydrophilic surface: 83.423

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.