MMsINC Database Search


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MMsINC code: MMs02811275

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(Cc1nc2c(n1CC(CC)C)cccc2)c1ccccc1C

InChI:

InChI=1/C20H24N2O/c1-4-15(2)13-22-18-11-7-6-10-17(18)21-20(22)14-23-19-12-8-5-9-16(19)3/h5-12,15H,4,13-14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2732 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.75513	SlogP: 5.50262	Reactive groups: 0

Topological Properties
Globularity: 0.123277	Sterimol/B1: 2.38638	Sterimol/B2: 3.64884	Sterimol/B3: 4.19453
Sterimol/B4: 10.0211	Sterimol/L: 15.3557

Surface and Volume Properties
Accessible surface: 589.464	Positive charged surface: 367.7	Negative charged surface: 221.764	Volume: 326.625
Hydrophobic surface: 522.743	Hydrophilic surface: 66.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.