MMsINC Database Search


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MMsINC code: MMs00596358

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(=O)NC1CCCC1

InChI:

InChI=1/C15H16N2O2/c18-14-9-12(11-7-3-4-8-13(11)17-14)15(19)16-10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3182 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.35327	SlogP: 2.0809	Reactive groups: 0

Topological Properties
Globularity: 0.0532478	Sterimol/B1: 2.5574	Sterimol/B2: 3.45439	Sterimol/B3: 3.5757
Sterimol/B4: 7.69338	Sterimol/L: 14.3922

Surface and Volume Properties
Accessible surface: 478.534	Positive charged surface: 294.69	Negative charged surface: 183.844	Volume: 246.25
Hydrophobic surface: 379.716	Hydrophilic surface: 98.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.