MMsINC Database Search


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MMsINC code: MMs02279520

Type: Neutral
Formula: C₂₁H₂₂N₆O₄

SMILES:

O=C1N(CC(=O)N(NCNN2CC(=O)N(CC2=O)c2ccccc2)C1)c1ccccc1

InChI:

InChI=1/C21H22N6O4/c28-18-13-26(20(30)11-24(18)16-7-3-1-4-8-16)22-15-23-27-14-19(29)25(12-21(27)31)17-9-5-2-6-10-17/h1-10,22-23H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=227.603 kcal/mol

Physical Properties
Molecular Weight: 422.445 g/mol	logS: -2.90234	SlogP: -0.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0421111	Sterimol/B1: 2.87303	Sterimol/B2: 3.66042	Sterimol/B3: 4.14044
Sterimol/B4: 7.22912	Sterimol/L: 21.3951

Surface and Volume Properties
Accessible surface: 697.577	Positive charged surface: 432.127	Negative charged surface: 265.45	Volume: 385.875
Hydrophobic surface: 495.209	Hydrophilic surface: 202.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.