MMsINC Database Search


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MMsINC code: MMs02798366

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

OC1(CCN(CC1)C(=O)Cc1ccccc1)c1cccnc1

InChI:

InChI=1/C18H20N2O2/c21-17(13-15-5-2-1-3-6-15)20-11-8-18(22,9-12-20)16-7-4-10-19-14-16/h1-7,10,14,22H,8-9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2048 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.34609	SlogP: 2.44577	Reactive groups: 0

Topological Properties
Globularity: 0.0674249	Sterimol/B1: 3.36187	Sterimol/B2: 3.45149	Sterimol/B3: 3.9812
Sterimol/B4: 4.68008	Sterimol/L: 17.2793

Surface and Volume Properties
Accessible surface: 547.668	Positive charged surface: 368.813	Negative charged surface: 178.856	Volume: 295.25
Hydrophobic surface: 478.7	Hydrophilic surface: 68.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.