MMsINC Database Search


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MMsINC code: MMs03821833

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1ccccc1C(N1CCNCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H21N3/c1-2-6-17-15-18(9-8-16(17)5-1)20(19-7-3-4-10-22-19)23-13-11-21-12-14-23/h1-10,15,20-21H,11-14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.15 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -3.71267	SlogP: 3.3249	Reactive groups: 0

Topological Properties
Globularity: 0.16464	Sterimol/B1: 3.76807	Sterimol/B2: 4.3776	Sterimol/B3: 5.20614
Sterimol/B4: 6.89371	Sterimol/L: 14.4509

Surface and Volume Properties
Accessible surface: 552.537	Positive charged surface: 382.668	Negative charged surface: 160.162	Volume: 314.625
Hydrophobic surface: 519.674	Hydrophilic surface: 32.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03821834
PUBCHEM-ZINC06616563