MMsINC Database Search


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MMsINC code: MMs00304920

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O=C1c2c(cccc2N2CCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H15NO2/c20-17-12-6-1-2-7-13(12)18(21)16-14(17)8-5-9-15(16)19-10-3-4-11-19/h1-2,5-9H,3-4,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.987 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.36479	SlogP: 3.0622	Reactive groups: 0

Topological Properties
Globularity: 0.0558877	Sterimol/B1: 3.3891	Sterimol/B2: 3.59818	Sterimol/B3: 3.6029
Sterimol/B4: 6.51101	Sterimol/L: 14.1257

Surface and Volume Properties
Accessible surface: 486.485	Positive charged surface: 313.067	Negative charged surface: 173.418	Volume: 268.5
Hydrophobic surface: 414.503	Hydrophilic surface: 71.982

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.