MMsINC Database Search


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MMsINC code: MMs00060109

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ccncc1)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O/c23-20(22-18-11-13-21-14-12-18)15-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,19H,15H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5883 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -3.68258	SlogP: 4.2423	Reactive groups: 0

Topological Properties
Globularity: 0.159731	Sterimol/B1: 2.51152	Sterimol/B2: 3.46947	Sterimol/B3: 4.53964
Sterimol/B4: 7.47953	Sterimol/L: 15.7595

Surface and Volume Properties
Accessible surface: 571.673	Positive charged surface: 366.426	Negative charged surface: 205.247	Volume: 308.125
Hydrophobic surface: 525.607	Hydrophilic surface: 46.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.