MMsINC Database Search


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MMsINC code: MMs01177272

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(N(CC1CCC=CC1)Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O/c23-20(18-11-5-2-6-12-18)22(15-17-9-3-1-4-10-17)16-19-13-7-8-14-21-19/h1-3,5-8,11-14,17H,4,9-10,15-16H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.093 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.09775	SlogP: 4.3467	Reactive groups: 0

Topological Properties
Globularity: 0.134669	Sterimol/B1: 2.77452	Sterimol/B2: 3.10632	Sterimol/B3: 4.50734
Sterimol/B4: 9.92778	Sterimol/L: 13.4834

Surface and Volume Properties
Accessible surface: 549.211	Positive charged surface: 346.265	Negative charged surface: 202.947	Volume: 316.875
Hydrophobic surface: 480.191	Hydrophilic surface: 69.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.