MMsINC Database Search


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MMsINC code: MMs02220422

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C1N(C(=O)c2c1c(ccc2C)C)c1cc(ccc1)C

InChI:

InChI=1/C17H15NO2/c1-10-5-4-6-13(9-10)18-16(19)14-11(2)7-8-12(3)15(14)17(18)20/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6846 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -5.18035	SlogP: 3.41246	Reactive groups: 0

Topological Properties
Globularity: 0.0115407	Sterimol/B1: 2.51227	Sterimol/B2: 2.51486	Sterimol/B3: 3.58765
Sterimol/B4: 6.11001	Sterimol/L: 14.1095

Surface and Volume Properties
Accessible surface: 488.848	Positive charged surface: 283.518	Negative charged surface: 205.331	Volume: 263.375
Hydrophobic surface: 435.672	Hydrophilic surface: 53.176

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.