MMsINC Database Search


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MMsINC code: MMs00159560

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(N1CCN(CC1)C1CCN(CC1)Cc1ccccc1)c1ccncc1

InChI:

InChI=1/C22H28N4O/c27-22(20-6-10-23-11-7-20)26-16-14-25(15-17-26)21-8-12-24(13-9-21)18-19-4-2-1-3-5-19/h1-7,10-11,21H,8-9,12-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.667 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -2.43178	SlogP: 2.7704	Reactive groups: 0

Topological Properties
Globularity: 0.0867976	Sterimol/B1: 2.46424	Sterimol/B2: 3.88672	Sterimol/B3: 4.03349
Sterimol/B4: 7.84677	Sterimol/L: 17.3987

Surface and Volume Properties
Accessible surface: 645.299	Positive charged surface: 484.149	Negative charged surface: 161.15	Volume: 372.25
Hydrophobic surface: 586.591	Hydrophilic surface: 58.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00159561
ASINEX-ZINC00779849