MMsINC Database Search


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MMsINC code: MMs03024249

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(NC1(CCCC1)Cc1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4745 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.05816	SlogP: 3.36687	Reactive groups: 0

Topological Properties
Globularity: 0.188112	Sterimol/B1: 2.47889	Sterimol/B2: 3.36812	Sterimol/B3: 3.97892
Sterimol/B4: 9.69686	Sterimol/L: 12.453

Surface and Volume Properties
Accessible surface: 507.849	Positive charged surface: 339.607	Negative charged surface: 168.242	Volume: 289.75
Hydrophobic surface: 476.943	Hydrophilic surface: 30.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.