MMsINC Database Search


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MMsINC code: MMs03241830

Type: Neutral
Formula: C₂₀H₂₄N₂

SMILES:

N1(CCCC1)C1CCN(c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C20H24N2/c1-2-8-17(9-3-1)16-22-15-12-20(21-13-6-7-14-21)18-10-4-5-11-19(18)22/h1-5,8-11,20H,6-7,12-16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.184 kcal/mol

Physical Properties
Molecular Weight: 292.426 g/mol	logS: -3.85463	SlogP: 4.5957	Reactive groups: 0

Topological Properties
Globularity: 0.126323	Sterimol/B1: 3.02875	Sterimol/B2: 3.48303	Sterimol/B3: 4.18608
Sterimol/B4: 8.01507	Sterimol/L: 14.5649

Surface and Volume Properties
Accessible surface: 547.35	Positive charged surface: 374.676	Negative charged surface: 172.675	Volume: 310.125
Hydrophobic surface: 536.529	Hydrophilic surface: 10.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs03241831
PUBCHEM-ZINC05331653