MMsINC Database Search


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MMsINC code: MMs01005908

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C22H24N4O3/c27-20(25-13-10-22(11-14-25)28-15-16-29-22)9-8-19-24-18-7-4-12-23-21(18)26(19)17-5-2-1-3-6-17/h1-7,12H,8-11,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0929 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -4.35918	SlogP: 2.71857	Reactive groups: 0

Topological Properties
Globularity: 0.103254	Sterimol/B1: 2.52381	Sterimol/B2: 3.81909	Sterimol/B3: 5.00035
Sterimol/B4: 9.4362	Sterimol/L: 17.3836

Surface and Volume Properties
Accessible surface: 653.041	Positive charged surface: 468.851	Negative charged surface: 184.19	Volume: 373.25
Hydrophobic surface: 579.846	Hydrophilic surface: 73.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.