MMsINC Database Search


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MMsINC code: MMs01179850

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1ccncc1)CCCC)cccc2

InChI:

InChI=1/C19H20N2O2/c1-2-3-12-21(14-15-8-10-20-11-9-15)19(22)18-13-16-6-4-5-7-17(16)23-18/h4-11,13H,2-3,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8614 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.57723	SlogP: 4.5367	Reactive groups: 0

Topological Properties
Globularity: 0.0971357	Sterimol/B1: 2.22835	Sterimol/B2: 3.10982	Sterimol/B3: 4.49011
Sterimol/B4: 9.30159	Sterimol/L: 14.8661

Surface and Volume Properties
Accessible surface: 562.313	Positive charged surface: 377.135	Negative charged surface: 178.665	Volume: 312.25
Hydrophobic surface: 491.662	Hydrophilic surface: 70.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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.