MMsINC Database Search


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MMsINC code: MMs00465975

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccccc1)NC(CCCC)c1ccccc1

InChI:

InChI=1/C18H22N2O/c1-2-3-14-17(15-10-6-4-7-11-15)20-18(21)19-16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3,(H2,19,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1494 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.75551	SlogP: 4.8351	Reactive groups: 0

Topological Properties
Globularity: 0.122512	Sterimol/B1: 2.50695	Sterimol/B2: 3.62849	Sterimol/B3: 4.16204
Sterimol/B4: 8.32105	Sterimol/L: 15.951

Surface and Volume Properties
Accessible surface: 574.757	Positive charged surface: 361.526	Negative charged surface: 213.231	Volume: 297.5
Hydrophobic surface: 512.323	Hydrophilic surface: 62.434

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