MMsINC Database Search


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MMsINC code: MMs02311534

Type: Neutral
Formula: C₂₁H₂₈N₄

SMILES:

n1c(N2CCCCC2)c(cnc1N1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C21H28N4/c1-4-10-18(11-5-1)16-19-17-22-21(25-14-8-3-9-15-25)23-20(19)24-12-6-2-7-13-24/h1,4-5,10-11,17H,2-3,6-9,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4413 kcal/mol

Physical Properties
Molecular Weight: 336.483 g/mol	logS: -4.36679	SlogP: 4.04797	Reactive groups: 0

Topological Properties
Globularity: 0.11385	Sterimol/B1: 2.38367	Sterimol/B2: 3.40979	Sterimol/B3: 5.36381
Sterimol/B4: 8.79337	Sterimol/L: 15.0674

Surface and Volume Properties
Accessible surface: 597.778	Positive charged surface: 467.348	Negative charged surface: 130.431	Volume: 353
Hydrophobic surface: 565.843	Hydrophilic surface: 31.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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.