MMsINC Database Search


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MMsINC code: MMs00397258

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(NC1CC1)CNC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O/c21-17(20-16-11-12-16)13-19-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,18-19H,11-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3064 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.61823	SlogP: 2.7397	Reactive groups: 0

Topological Properties
Globularity: 0.118822	Sterimol/B1: 2.15222	Sterimol/B2: 3.59393	Sterimol/B3: 4.13405
Sterimol/B4: 9.10411	Sterimol/L: 15.0182

Surface and Volume Properties
Accessible surface: 566.475	Positive charged surface: 344.137	Negative charged surface: 222.338	Volume: 296.25
Hydrophobic surface: 466.646	Hydrophilic surface: 99.829

Pharmacophoric Properties
Hydrogen bond donors: 2	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.