MMsINC Database Search


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MMsINC code: MMs01735571

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n1c2c(n(C)c1CN1CCN(CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C20H24N4/c1-22-19-10-6-5-9-18(19)21-20(22)16-24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3197 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -3.21649	SlogP: 3.7831	Reactive groups: 0

Topological Properties
Globularity: 0.0715003	Sterimol/B1: 2.70164	Sterimol/B2: 2.96043	Sterimol/B3: 4.61587
Sterimol/B4: 7.39314	Sterimol/L: 16.6605

Surface and Volume Properties
Accessible surface: 601.664	Positive charged surface: 430.523	Negative charged surface: 171.141	Volume: 335.125
Hydrophobic surface: 570.634	Hydrophilic surface: 31.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01735572
IBS-ZINC00386730