MMsINC Database Search


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MMsINC code: MMs00348200

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=C(NCc1ccccc1)C(=O)NCCN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H28N4O2/c27-21(22(28)24-17-19-7-3-1-4-8-19)23-11-12-25-13-15-26(16-14-25)18-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.777 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.4161	SlogP: 1.7696	Reactive groups: 0

Topological Properties
Globularity: 0.0311212	Sterimol/B1: 2.91285	Sterimol/B2: 3.65221	Sterimol/B3: 4.42257
Sterimol/B4: 6.917	Sterimol/L: 21.7854

Surface and Volume Properties
Accessible surface: 721.56	Positive charged surface: 494.678	Negative charged surface: 226.882	Volume: 387.5
Hydrophobic surface: 605.404	Hydrophilic surface: 116.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00348201
ASINEX-ZINC04520515