MMsINC Database Search


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MMsINC code: MMs00066861

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)CCC1CCCC1

InChI:

InChI=1/C20H24N2O/c23-20(10-7-16-3-1-2-4-16)22-19-8-5-17(6-9-19)15-18-11-13-21-14-12-18/h5-6,8-9,11-14,16H,1-4,7,10,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7827 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -5.1284	SlogP: 4.58127	Reactive groups: 0

Topological Properties
Globularity: 0.0364693	Sterimol/B1: 2.8468	Sterimol/B2: 3.36533	Sterimol/B3: 4.39468
Sterimol/B4: 5.10175	Sterimol/L: 19.1056

Surface and Volume Properties
Accessible surface: 609.141	Positive charged surface: 450.774	Negative charged surface: 158.367	Volume: 323.625
Hydrophobic surface: 550.691	Hydrophilic surface: 58.45

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.