MMsINC Database Search


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MMsINC code: MMs01666590

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N1CCC(CC1)C(=O)N)Cc1ccccc1

InChI:

InChI=1/C22H22N4O3/c23-20(27)16-10-12-25(13-11-16)22(29)19-17-8-4-5-9-18(17)21(28)26(24-19)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9269 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -4.50736	SlogP: 2.037	Reactive groups: 0

Topological Properties
Globularity: 0.138674	Sterimol/B1: 2.77683	Sterimol/B2: 3.41987	Sterimol/B3: 4.94637
Sterimol/B4: 9.57429	Sterimol/L: 16.6541

Surface and Volume Properties
Accessible surface: 643.31	Positive charged surface: 403.555	Negative charged surface: 239.756	Volume: 368.375
Hydrophobic surface: 478.084	Hydrophilic surface: 165.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.