MMsINC Database Search


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MMsINC code: MMs02758623

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n1c2c(n(CC)c1CN1CCN(CC1)c1ccccc1)cccc2

InChI:

InChI=1/C20H24N4/c1-2-24-19-11-7-6-10-18(19)21-20(24)16-22-12-14-23(15-13-22)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.875 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -3.59966	SlogP: 3.9112	Reactive groups: 0

Topological Properties
Globularity: 0.0923413	Sterimol/B1: 2.41721	Sterimol/B2: 3.3429	Sterimol/B3: 4.40261
Sterimol/B4: 7.99918	Sterimol/L: 16.7643

Surface and Volume Properties
Accessible surface: 593.048	Positive charged surface: 404.987	Negative charged surface: 188.061	Volume: 333.125
Hydrophobic surface: 533.848	Hydrophilic surface: 59.2

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

MMs02758624
PUBCHEM-ZINC01019584