MMsINC Database Search


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MMsINC code: MMs02811256

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(Cc1nc2c(n1CC(CC)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O/c1-4-15(2)13-22-19-8-6-5-7-18(19)21-20(22)14-23-17-11-9-16(3)10-12-17/h5-12,15H,4,13-14H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2262 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -5.06858	SlogP: 5.50262	Reactive groups: 0

Topological Properties
Globularity: 0.0792616	Sterimol/B1: 2.43119	Sterimol/B2: 3.46418	Sterimol/B3: 3.77262
Sterimol/B4: 9.52228	Sterimol/L: 16.6756

Surface and Volume Properties
Accessible surface: 589.856	Positive charged surface: 371.686	Negative charged surface: 218.17	Volume: 329.125
Hydrophobic surface: 517.662	Hydrophilic surface: 72.194

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.