MMsINC Database Search


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MMsINC code: MMs01960275

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H24N4O2/c27-21(10-11-26-17-23-20-9-5-4-8-19(20)22(26)28)25-14-12-24(13-15-25)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5535 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -3.74487	SlogP: 2.8031	Reactive groups: 0

Topological Properties
Globularity: 0.0615219	Sterimol/B1: 2.56673	Sterimol/B2: 2.97464	Sterimol/B3: 4.83106
Sterimol/B4: 8.43099	Sterimol/L: 18.6999

Surface and Volume Properties
Accessible surface: 660.846	Positive charged surface: 446.179	Negative charged surface: 214.668	Volume: 366.125
Hydrophobic surface: 559.332	Hydrophilic surface: 101.514

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

MMs01960276
IBS-ZINC06659938