MMsINC Database Search


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MMsINC code: MMs01177641

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

o1cccc1CN(C(=O)Cc1c2c([nH]c1)cccc2)CCCC

InChI:

InChI=1/C19H22N2O2/c1-2-3-10-21(14-16-7-6-11-23-16)19(22)12-15-13-20-18-9-5-4-8-17(15)18/h4-9,11,13,20H,2-3,10,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1544 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.34006	SlogP: 4.39867	Reactive groups: 0

Topological Properties
Globularity: 0.105062	Sterimol/B1: 2.27156	Sterimol/B2: 3.17341	Sterimol/B3: 4.23383
Sterimol/B4: 9.91523	Sterimol/L: 15.0931

Surface and Volume Properties
Accessible surface: 587.939	Positive charged surface: 360.343	Negative charged surface: 223.673	Volume: 319.875
Hydrophobic surface: 487.553	Hydrophilic surface: 100.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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.