MMsINC Database Search


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MMsINC code: MMs00090793

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(Nc1c2CCCCc2nc2c1CCC2)Cc1ccccc1

InChI:

InChI=1/C20H22N2O/c23-19(13-14-7-2-1-3-8-14)22-20-15-9-4-5-11-17(15)21-18-12-6-10-16(18)20/h1-3,7-8H,4-6,9-13H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0082 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.8206	SlogP: 3.63015	Reactive groups: 0

Topological Properties
Globularity: 0.104888	Sterimol/B1: 2.17107	Sterimol/B2: 4.8446	Sterimol/B3: 5.13826
Sterimol/B4: 6.84518	Sterimol/L: 14.4885

Surface and Volume Properties
Accessible surface: 569.916	Positive charged surface: 400.956	Negative charged surface: 168.96	Volume: 313.625
Hydrophobic surface: 530.997	Hydrophilic surface: 38.919

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.