MMsINC Database Search


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MMsINC code: MMs00051857

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1CCN(CC1)C(c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C18H22N2/c1-15-7-9-17(10-8-15)18(16-5-3-2-4-6-16)20-13-11-19-12-14-20/h2-10,18-19H,11-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5299 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.41393	SlogP: 3.08512	Reactive groups: 0

Topological Properties
Globularity: 0.203848	Sterimol/B1: 3.56381	Sterimol/B2: 4.44297	Sterimol/B3: 5.38181
Sterimol/B4: 6.7811	Sterimol/L: 13.1955

Surface and Volume Properties
Accessible surface: 520.833	Positive charged surface: 366.301	Negative charged surface: 154.532	Volume: 290.75
Hydrophobic surface: 488.804	Hydrophilic surface: 32.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00051859
APOLLO-ZINC02382486