MMsINC Database Search


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MMsINC code: MMs00852456

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1969 kcal/mol

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

Topological Properties
Globularity: 0.0672461	Sterimol/B1: 2.9237	Sterimol/B2: 3.57056	Sterimol/B3: 4.78211
Sterimol/B4: 6.62568	Sterimol/L: 17.5095

Surface and Volume Properties
Accessible surface: 585.934	Positive charged surface: 317.241	Negative charged surface: 252.778	Volume: 317.5
Hydrophobic surface: 534.774	Hydrophilic surface: 51.16

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.