MMsINC Database Search


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MMsINC code: MMs02383781

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCC)ccc2NCC

InChI:

InChI=1/C18H18N2O2/c1-3-19-13-9-10-14(20-4-2)16-15(13)17(21)11-7-5-6-8-12(11)18(16)22/h5-10,19-20H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7594 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.13234	SlogP: 3.3256	Reactive groups: 0

Topological Properties
Globularity: 0.029105	Sterimol/B1: 2.51226	Sterimol/B2: 2.57693	Sterimol/B3: 2.84612
Sterimol/B4: 9.45196	Sterimol/L: 14.065

Surface and Volume Properties
Accessible surface: 537.818	Positive charged surface: 350.395	Negative charged surface: 187.423	Volume: 286.25
Hydrophobic surface: 415.109	Hydrophilic surface: 122.709

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.