MMsINC Database Search


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MMsINC code: MMs02908536

Type: Neutral
Formula: C₂₀H₂₄N₂

SMILES:

n1c2c(n(C(C)c3ccccc3)c1CCCCC)cccc2

InChI:

InChI=1/C20H24N2/c1-3-4-6-15-20-21-18-13-9-10-14-19(18)22(20)16(2)17-11-7-5-8-12-17/h5,7-14,16H,3-4,6,15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0261 kcal/mol

Physical Properties
Molecular Weight: 292.426 g/mol	logS: -5.53342	SlogP: 5.47377	Reactive groups: 0

Topological Properties
Globularity: 0.140642	Sterimol/B1: 3.80243	Sterimol/B2: 4.06495	Sterimol/B3: 4.09444
Sterimol/B4: 7.76695	Sterimol/L: 15.0625

Surface and Volume Properties
Accessible surface: 560.119	Positive charged surface: 363.014	Negative charged surface: 197.105	Volume: 317.375
Hydrophobic surface: 497.271	Hydrophilic surface: 62.848

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.