MMsINC Database Search


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MMsINC code: MMs02310963

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C1CCCCC1(CCc1ccncc1)CCc1ccncc1

InChI:

InChI=1/C20H24N2O/c23-19-3-1-2-10-20(19,11-4-17-6-13-21-14-7-17)12-5-18-8-15-22-16-9-18/h6-9,13-16H,1-5,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7636 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -2.67535	SlogP: 4.17144	Reactive groups: 0

Topological Properties
Globularity: 0.122389	Sterimol/B1: 3.85378	Sterimol/B2: 3.91266	Sterimol/B3: 4.6791
Sterimol/B4: 7.6687	Sterimol/L: 14.8228

Surface and Volume Properties
Accessible surface: 558.451	Positive charged surface: 399.425	Negative charged surface: 159.025	Volume: 321.125
Hydrophobic surface: 497.852	Hydrophilic surface: 60.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.