MMsINC Database Search


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MMsINC code: MMs02878722

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)CCCC)Nc1ccc(cc1)C

InChI:

InChI=1/C18H22N2O/c1-3-4-5-15-8-12-17(13-9-15)20-18(21)19-16-10-6-14(2)7-11-16/h6-13H,3-5H2,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1783 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -5.74555	SlogP: 4.98159	Reactive groups: 0

Topological Properties
Globularity: 0.0281856	Sterimol/B1: 2.38023	Sterimol/B2: 2.51975	Sterimol/B3: 4.24139
Sterimol/B4: 6.78398	Sterimol/L: 18.7378

Surface and Volume Properties
Accessible surface: 589.765	Positive charged surface: 383.904	Negative charged surface: 205.861	Volume: 298.875
Hydrophobic surface: 506.725	Hydrophilic surface: 83.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.