MMsINC Database Search


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MMsINC code: MMs01978737

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H18N2O/c24-21(19-10-9-16-5-1-2-7-18(16)15-19)22-12-14-23-13-11-17-6-3-4-8-20(17)23/h1-11,13,15H,12,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5266 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.38714	SlogP: 4.4909	Reactive groups: 0

Topological Properties
Globularity: 0.0532759	Sterimol/B1: 3.27533	Sterimol/B2: 3.93813	Sterimol/B3: 4.19573
Sterimol/B4: 4.49561	Sterimol/L: 19.0975

Surface and Volume Properties
Accessible surface: 592.256	Positive charged surface: 316.848	Negative charged surface: 259.512	Volume: 319.5
Hydrophobic surface: 531.358	Hydrophilic surface: 60.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.