MMsINC Database Search


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MMsINC code: MMs02445695

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(C(=O)CC1NC1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H22N2O2/c23-19-13-18(21-16-8-2-1-3-9-16)20(24)22(19)17-11-10-14-6-4-5-7-15(14)12-17/h4-7,10-12,16,18,21H,1-3,8-9,13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4847 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.01501	SlogP: 3.394	Reactive groups: 0

Topological Properties
Globularity: 0.0461117	Sterimol/B1: 2.61344	Sterimol/B2: 3.68459	Sterimol/B3: 4.55047
Sterimol/B4: 4.74817	Sterimol/L: 18.6224

Surface and Volume Properties
Accessible surface: 579.852	Positive charged surface: 356.837	Negative charged surface: 212.57	Volume: 320.125
Hydrophobic surface: 495.514	Hydrophilic surface: 84.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.